tert-butyl (2S)-2-[[[(1R)-3-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]carbamoylamino]methyl]piperidine-1-carboxylate

C31H48BN3O5 — CID 174000644

IUPACtert-butyl (2S)-2-[[[(1R)-3-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]carbamoylamino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1CNC(=O)N[C@@H](CCc1ccccc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C31H48BN3O5/c1-29(2,3)38-28(37)35-17-11-10-14-23(35)20-33-27(36)34-26(16-15-21-12-8-7-9-13-21)32-39-25-19-22-18-24(30(22,4)5)31(25,6)40-32/h7-9,12-13,22-26H,10-11,14-20H2,1-6H3,(H2,33,34,36)/t22-,23-,24-,25+,26-,31-/m0/s1
InChIKeyXIJHHOIDXGPUMC-CYCPZHCKSA-N
MW553.55 g/mol
LogP5.34
Rot. Bonds7

About tert-butyl (2S)-2-[[[(1R)-3-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]carbamoylamino]methyl]piperidine-1-carboxylate

tert-butyl (2S)-2-[[[(1R)-3-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]carbamoylamino]methyl]piperidine-1-carboxylate (PubChem CID 174000644) has the molecular formula C31H48BN3O5 and a molecular weight of 553.55 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[[(1R)-3-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]carbamoylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[[(1R)-3-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]carbamoylamino]methyl]piperidine-1-carboxylate
PubChem CID174000644
Molecular FormulaC31H48BN3O5
Molecular Weight553.55 g/mol
Exact Mass553.37
IUPAC Nametert-butyl (2S)-2-[[[(1R)-3-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]carbamoylamino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1CNC(=O)N[C@@H](CCc1ccccc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C31H48BN3O5/c1-29(2,3)38-28(37)35-17-11-10-14-23(35)20-33-27(36)34-26(16-15-21-12-8-7-9-13-21)32-39-25-19-22-18-24(30(22,4)5)31(25,6)40-32/h7-9,12-13,22-26H,10-11,14-20H2,1-6H3,(H2,33,34,36)/t22-,23-,24-,25+,26-,31-/m0/s1
InChIKeyXIJHHOIDXGPUMC-CYCPZHCKSA-N
XLogP5.34
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.55
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-2-[[[(1R)-3-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]carbamoylamino]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

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;1-(cyclopentylmethyl)-3-[(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]urea
CID 163669860
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
1-(cyclopentylmethyl)-3-[(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]urea;2-isocyano-4,4-dimethylpent-2-enoic acid;1-[[(2S)-1-(2-isocyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]-3-[(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]urea;methane
CID 157231886
1-[[(2S)-1-(2-cyano-4-methylpent-2-enoyl)piperidin-2-yl]methyl]-3-[(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]urea
CID 163952400
1-[(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]-3-[[(2S)-piperidin-2-yl]methyl]urea
CID 142596560
tert-butyl 2-[[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamoyloxymethyl]pyrrolidine-1-carboxylate
CID 158635522
tert-butyl (2R)-2-[[(2S)-2-[(2,5-dichlorobenzoyl)amino]-3-oxo-3-[[(1R)-2-phenyl-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]propoxy]methyl]pyrrolidine-1-carboxylate
CID 142596103
tert-butyl (2S)-2-[2-oxo-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]amino]ethyl]morpholine-4-carboxylate
CID 142596129
tert-butyl (2R)-2-[2-oxo-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]amino]ethyl]morpholine-4-carboxylate
CID 142596381
2-amino-3-cyclopropyloxy-N-[4-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]propanamide
CID 174051303
(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-[(1R)-3-(4-methylphenyl)-1-[(1S,2R,6S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pyrrolidine-2-carboxamide
CID 10188011
1-methyl-3-[2-phenyl-1-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]urea;piperidine
CID 142596338

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[[(1R)-3-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]carbamoylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[[(1R)-3-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]carbamoylamino]methyl]piperidine-1-carboxylate (CID 174000644) is tert-butyl (2S)-2-[[[(1R)-3-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]carbamoylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[[(1R)-3-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]carbamoylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[[(1R)-3-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]carbamoylamino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC[C@H]1CNC(=O)N[C@@H](CCc1ccccc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.
What is the InChIKey of tert-butyl (2S)-2-[[[(1R)-3-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]carbamoylamino]methyl]piperidine-1-carboxylate?
The InChIKey is XIJHHOIDXGPUMC-CYCPZHCKSA-N. The full InChI is InChI=1S/C31H48BN3O5/c1-29(2,3)38-28(37)35-17-11-10-14-23(35)20-33-27(36)34-26(16-15-21-12-8-7-9-13-21)32-39-25-19-22-18-24(30(22,4)5)31(25,6)40-32/h7-9,12-13,22-26H,10-11,14-20H2,1-6H3,(H2,33,34,36)/t22-,23-,24-,25+,26-,31-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[[(1R)-3-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]carbamoylamino]methyl]piperidine-1-carboxylate?
tert-butyl (2S)-2-[[[(1R)-3-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]carbamoylamino]methyl]piperidine-1-carboxylate has a molecular weight of 553.55 g/mol, XLogP of 5.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[[(1R)-3-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]carbamoylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 174000644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).