tert-butyl 4-[(1S)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]-4-ethenylpiperidine-1-carboxylate

C28H36N4O5 — CID 71567103

IUPACtert-butyl 4-[(1S)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]-4-ethenylpiperidine-1-carboxylate
SMILESC=CC1([C@H](NC(=O)OCc2ccccc2)C(=O)N2[C@H](C#N)C[C@@H]3C[C@@H]32)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C28H36N4O5/c1-5-28(11-13-31(14-12-28)26(35)37-27(2,3)4)23(24(33)32-21(17-29)15-20-16-22(20)32)30-25(34)36-18-19-9-7-6-8-10-19/h5-10,20-23H,1,11-16,18H2,2-4H3,(H,30,34)/t20-,21+,22+,23-/m1/s1
InChIKeyCGTRZXVAQHCNBR-WZYRSQIMSA-N
MW508.62 g/mol
LogP4.00
Rot. Bonds6

About tert-butyl 4-[(1S)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]-4-ethenylpiperidine-1-carboxylate

tert-butyl 4-[(1S)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]-4-ethenylpiperidine-1-carboxylate (PubChem CID 71567103) has the molecular formula C28H36N4O5 and a molecular weight of 508.62 g/mol. Its IUPAC name is tert-butyl 4-[(1S)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]-4-ethenylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(1S)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]-4-ethenylpiperidine-1-carboxylate
PubChem CID71567103
Molecular FormulaC28H36N4O5
Molecular Weight508.62 g/mol
Exact Mass508.27
IUPAC Nametert-butyl 4-[(1S)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]-4-ethenylpiperidine-1-carboxylate
SMILESC=CC1([C@H](NC(=O)OCc2ccccc2)C(=O)N2[C@H](C#N)C[C@@H]3C[C@@H]32)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C28H36N4O5/c1-5-28(11-13-31(14-12-28)26(35)37-27(2,3)4)23(24(33)32-21(17-29)15-20-16-22(20)32)30-25(34)36-18-19-9-7-6-8-10-19/h5-10,20-23H,1,11-16,18H2,2-4H3,(H,30,34)/t20-,21+,22+,23-/m1/s1
InChIKeyCGTRZXVAQHCNBR-WZYRSQIMSA-N
XLogP4.00
TPSA111.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.62
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[(1S)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]-4-ethenylpiperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[3-phenyl-3-(phenylmethoxycarbonylamino)propanoyl]amino]piperidine-4-carboxylic acid
CID 156786662
tert-butyl 4-[2-methoxy-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]piperidine-1-carboxylate
CID 73084885
tert-butyl 4-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]piperidine-1-carboxylate
CID 154652435
tert-butyl N-[2-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-(1-ethenylcyclopentyl)-2-oxoethyl]carbamate
CID 11257421
tert-butyl 4-[[[(2S)-2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]piperidine-1-carboxylate
CID 54293223
3-O-benzyl 9-O-tert-butyl 5-(aminomethyl)-3,9-diazaspiro[5.5]undecane-3,9-dicarboxylate
CID 71305297
1-O-tert-butyl 4-O-methyl 4-(phenylmethoxycarbonylaminomethyl)piperidine-1,4-dicarboxylate
CID 68992342
tert-butyl 4-[(4-hydroxy-1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylate
CID 172592582
tert-butyl 3-[3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]piperidine-1-carboxylate
CID 50999089
4-O-benzyl 1-O-tert-butyl 4-formyloxypiperidine-1,4-dicarboxylate
CID 174582044
benzyl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 19691286
tert-butyl 5-(phenylmethoxycarbonylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 77410972

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1S)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]-4-ethenylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(1S)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]-4-ethenylpiperidine-1-carboxylate (CID 71567103) is tert-butyl 4-[(1S)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]-4-ethenylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(1S)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]-4-ethenylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(1S)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]-4-ethenylpiperidine-1-carboxylate is C=CC1([C@H](NC(=O)OCc2ccccc2)C(=O)N2[C@H](C#N)C[C@@H]3C[C@@H]32)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(1S)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]-4-ethenylpiperidine-1-carboxylate?
The InChIKey is CGTRZXVAQHCNBR-WZYRSQIMSA-N. The full InChI is InChI=1S/C28H36N4O5/c1-5-28(11-13-31(14-12-28)26(35)37-27(2,3)4)23(24(33)32-21(17-29)15-20-16-22(20)32)30-25(34)36-18-19-9-7-6-8-10-19/h5-10,20-23H,1,11-16,18H2,2-4H3,(H,30,34)/t20-,21+,22+,23-/m1/s1.
What are the key properties of tert-butyl 4-[(1S)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]-4-ethenylpiperidine-1-carboxylate?
tert-butyl 4-[(1S)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]-4-ethenylpiperidine-1-carboxylate has a molecular weight of 508.62 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1S)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]-4-ethenylpiperidine-1-carboxylate is sourced from PubChem (CID 71567103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).