tert-butyl (2R)-2-(isocyanatomethyl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[[[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;methane;(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine;hydrochloride

C59H93B2ClN6O10 — CID 162249375

About tert-butyl (2R)-2-(isocyanatomethyl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[[[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;methane;(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine;hydrochloride

tert-butyl (2R)-2-(isocyanatomethyl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[[[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;methane;(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine;hydrochloride (PubChem CID 162249375) has the molecular formula C59H93B2ClN6O10 and a molecular weight of 1103.50 g/mol. Its IUPAC name is tert-butyl (2R)-2-(isocyanatomethyl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[[[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;methane;(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl (2R)-2-(isocyanatomethyl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[[[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;methane;(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine;hydrochloride
• PubChem CID: 162249375
• Molecular Formula: C59H93B2ClN6O10
• Molecular Weight: 1103.50 g/mol
• Exact Mass: 1102.68
• IUPAC Name: tert-butyl (2R)-2-(isocyanatomethyl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[[[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;methane;(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine;hydrochloride
• SMILES: C.CC(C)(C)OC(=O)N1CCC[C@@H]1CN=C=O.CC(C)(C)OC(=O)N1CCC[C@@H]1CNC(=O)N[C@@H](Cc1ccccc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.CC1(C)[C@@H]2C[C@H]3OB([C@@H](N)Cc4ccccc4)O[C@@]3(C)[C@H]1C2.Cl
• InChI: InChI=1S/C29H44BN3O5.C18H26BNO2.C11H18N2O3.CH4.ClH/c1-27(2,3)36-26(35)33-14-10-13-21(33)18-31-25(34)32-24(15-19-11-8-7-9-12-19)30-37-23-17-20-16-22(28(20,4)5)29(23,6)38-30;1-17(2)13-10-14(17)18(3)15(11-13)21-19(22-18)16(20)9-12-7-5-4-6-8-12;1-11(2,3)16-10(15)13-6-4-5-9(13)7-12-8-14;;/h7-9,11-12,20-24H,10,13-18H2,1-6H3,(H2,31,32,34);4-8,13-16H,9-11,20H2,1-3H3;9H,4-7H2,1-3H3;1H4;1H/t20-,21+,22-,23+,24-,29-;13-,14-,15+,16-,18-;9-;;/m001../s1
• InChIKey: JFTJRIPKGGEHCR-ZASANQPESA-N
• XLogP: 10.17
• TPSA: 192.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1103.50
LogP ≤ 5	10.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-(isocyanatomethyl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[[[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;methane;(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine;hydrochloride?

The IUPAC name of tert-butyl (2R)-2-(isocyanatomethyl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[[[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;methane;(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine;hydrochloride (CID 162249375) is tert-butyl (2R)-2-(isocyanatomethyl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[[[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;methane;(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine;hydrochloride.

What is the SMILES notation for tert-butyl (2R)-2-(isocyanatomethyl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[[[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;methane;(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine;hydrochloride?

The canonical SMILES for tert-butyl (2R)-2-(isocyanatomethyl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[[[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;methane;(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine;hydrochloride is C.CC(C)(C)OC(=O)N1CCC[C@@H]1CN=C=O.CC(C)(C)OC(=O)N1CCC[C@@H]1CNC(=O)N[C@@H](Cc1ccccc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.CC1(C)[C@@H]2C[C@H]3OB([C@@H](N)Cc4ccccc4)O[C@@]3(C)[C@H]1C2.Cl.

What is the InChIKey of tert-butyl (2R)-2-(isocyanatomethyl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[[[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;methane;(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine;hydrochloride?

The InChIKey is JFTJRIPKGGEHCR-ZASANQPESA-N. The full InChI is InChI=1S/C29H44BN3O5.C18H26BNO2.C11H18N2O3.CH4.ClH/c1-27(2,3)36-26(35)33-14-10-13-21(33)18-31-25(34)32-24(15-19-11-8-7-9-12-19)30-37-23-17-20-16-22(28(20,4)5)29(23,6)38-30;1-17(2)13-10-14(17)18(3)15(11-13)21-19(22-18)16(20)9-12-7-5-4-6-8-12;1-11(2,3)16-10(15)13-6-4-5-9(13)7-12-8-14;;/h7-9,11-12,20-24H,10,13-18H2,1-6H3,(H2,31,32,34);4-8,13-16H,9-11,20H2,1-3H3;9H,4-7H2,1-3H3;1H4;1H/t20-,21+,22-,23+,24-,29-;13-,14-,15+,16-,18-;9-;;/m001../s1.

What are the key properties of tert-butyl (2R)-2-(isocyanatomethyl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[[[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;methane;(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine;hydrochloride?

tert-butyl (2R)-2-(isocyanatomethyl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[[[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;methane;(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine;hydrochloride has a molecular weight of 1103.50 g/mol, XLogP of 10.17, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-2-(isocyanatomethyl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[[[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;methane;(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine;hydrochloride is sourced from PubChem (CID 162249375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).