tert-butyl (2S,4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-(hydrazinecarbonyl)pyrrolidine-1-carboxylate

C21H38N6O7 — CID 90181738

IUPACtert-butyl (2S,4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-(hydrazinecarbonyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)NC(=N[C@H]1C[C@@H](C(=O)NN)N(C(=O)OC(C)(C)C)C1)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H38N6O7/c1-19(2,3)32-16(29)24-15(25-17(30)33-20(4,5)6)23-12-10-13(14(28)26-22)27(11-12)18(31)34-21(7,8)9/h12-13H,10-11,22H2,1-9H3,(H,26,28)(H2,23,24,25,29,30)/t12-,13-/m0/s1
InChIKeyJISHYGOPOQIOKT-STQMWFEESA-N
MW486.57 g/mol
LogP1.76
Rot. Bonds2

About tert-butyl (2S,4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-(hydrazinecarbonyl)pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-(hydrazinecarbonyl)pyrrolidine-1-carboxylate (PubChem CID 90181738) has the molecular formula C21H38N6O7 and a molecular weight of 486.57 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-(hydrazinecarbonyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-(hydrazinecarbonyl)pyrrolidine-1-carboxylate
PubChem CID90181738
Molecular FormulaC21H38N6O7
Molecular Weight486.57 g/mol
Exact Mass486.28
IUPAC Nametert-butyl (2S,4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-(hydrazinecarbonyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)NC(=N[C@H]1C[C@@H](C(=O)NN)N(C(=O)OC(C)(C)C)C1)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H38N6O7/c1-19(2,3)32-16(29)24-15(25-17(30)33-20(4,5)6)23-12-10-13(14(28)26-22)27(11-12)18(31)34-21(7,8)9/h12-13H,10-11,22H2,1-9H3,(H,26,28)(H2,23,24,25,29,30)/t12-,13-/m0/s1
InChIKeyJISHYGOPOQIOKT-STQMWFEESA-N
XLogP1.76
TPSA173.68 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 51.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S,4S)-4-fluoro-2-(hydrazinecarbonyl)pyrrolidine-1-carboxylate
CID 90181745
tert-butyl (2R)-2-(hydrazinecarbonyl)azetidine-1-carboxylate
CID 129408107
1-O-tert-butyl 2-O-methyl (2S,4S)-4-azidopyrrolidine-1,2-dicarboxylate
CID 11219435
1-O-tert-butyl 2-O-methyl 4-azidopyrrolidine-1,2-dicarboxylate
CID 14772683
1-O-tert-butyl 2-O-methyl (2S)-4-azidopyrrolidine-1,2-dicarboxylate
CID 57298147
1-O-tert-butyl 2-O-methyl (2R,4R)-4-aminopyrrolidine-1,2-dicarboxylate
CID 7128407
(2S)-1-tert-butoxycarbonylaziridine-2-carboxylic acid;lithium salt
CID 156758166
tert-butyl (2S,4S)-2-(methylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate
CID 139758045
(2R,4S)-4-azido-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 14842622
(2R,4R)-4-azido-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 91202469
1-O-tert-butyl 2-O-ethyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 12709318
1-O-tert-butyl 2-O-methyl 4-ethylpyrrolidine-1,2-dicarboxylate
CID 85446642

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-(hydrazinecarbonyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-(hydrazinecarbonyl)pyrrolidine-1-carboxylate (CID 90181738) is tert-butyl (2S,4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-(hydrazinecarbonyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-(hydrazinecarbonyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-(hydrazinecarbonyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)NC(=N[C@H]1C[C@@H](C(=O)NN)N(C(=O)OC(C)(C)C)C1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-(hydrazinecarbonyl)pyrrolidine-1-carboxylate?
The InChIKey is JISHYGOPOQIOKT-STQMWFEESA-N. The full InChI is InChI=1S/C21H38N6O7/c1-19(2,3)32-16(29)24-15(25-17(30)33-20(4,5)6)23-12-10-13(14(28)26-22)27(11-12)18(31)34-21(7,8)9/h12-13H,10-11,22H2,1-9H3,(H,26,28)(H2,23,24,25,29,30)/t12-,13-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-(hydrazinecarbonyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-(hydrazinecarbonyl)pyrrolidine-1-carboxylate has a molecular weight of 486.57 g/mol, XLogP of 1.76, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-(hydrazinecarbonyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 90181738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).