benzyl 5-(phenylmethoxycarbonylamino)-3-azabicyclo[5.1.0]octane-3-carboxylate

C23H26N2O4 — CID 155145710

IUPACbenzyl 5-(phenylmethoxycarbonylamino)-3-azabicyclo[5.1.0]octane-3-carboxylate
SMILESO=C(NC1CC2CC2CN(C(=O)OCc2ccccc2)C1)OCc1ccccc1
InChIInChI=1S/C23H26N2O4/c26-22(28-15-17-7-3-1-4-8-17)24-21-12-19-11-20(19)13-25(14-21)23(27)29-16-18-9-5-2-6-10-18/h1-10,19-21H,11-16H2,(H,24,26)
InChIKeyBNQIJGPXUWMXTP-UHFFFAOYSA-N
MW394.47 g/mol
LogP3.96
Rot. Bonds5

About benzyl 5-(phenylmethoxycarbonylamino)-3-azabicyclo[5.1.0]octane-3-carboxylate

benzyl 5-(phenylmethoxycarbonylamino)-3-azabicyclo[5.1.0]octane-3-carboxylate (PubChem CID 155145710) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is benzyl 5-(phenylmethoxycarbonylamino)-3-azabicyclo[5.1.0]octane-3-carboxylate.

Molecular Properties

Compound Namebenzyl 5-(phenylmethoxycarbonylamino)-3-azabicyclo[5.1.0]octane-3-carboxylate
PubChem CID155145710
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Namebenzyl 5-(phenylmethoxycarbonylamino)-3-azabicyclo[5.1.0]octane-3-carboxylate
SMILESO=C(NC1CC2CC2CN(C(=O)OCc2ccccc2)C1)OCc1ccccc1
InChIInChI=1S/C23H26N2O4/c26-22(28-15-17-7-3-1-4-8-17)24-21-12-19-11-20(19)13-25(14-21)23(27)29-16-18-9-5-2-6-10-18/h1-10,19-21H,11-16H2,(H,24,26)
InChIKeyBNQIJGPXUWMXTP-UHFFFAOYSA-N
XLogP3.96
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 5-(phenylmethoxycarbonylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 77410972
benzyl 3-(tert-butylperoxycarbonylamino)-5-cyclopropylpiperidine-1-carboxylate
CID 162768687
benzyl (6S)-3-fluoro-6-(phenylmethoxycarbonylamino)azepane-1-carboxylate
CID 155622687
benzyl 3-(methylamino)azetidine-1-carboxylate
CID 91800975
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
benzyl N-(1-acetylazetidin-3-yl)carbamate
CID 118370546
1-O-tert-butyl 3-O-methyl (3S,5R)-5-(phenylmethoxycarbonylamino)piperidine-1,3-dicarboxylate
CID 70274467
benzyl 3-(phenylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171936899
benzyl 3-azabicyclo[5.1.0]octane-3-carboxylate
CID 141040263
tert-butyl (4aS,6R,7aR)-6-(phenylmethoxycarbonylamino)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carboxylate
CID 70371401
benzyl 3-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 76773278
benzyl N-(1-carbamoylpyrrolidin-3-yl)carbamate
CID 130774692

Frequently Asked Questions

What is the IUPAC name of benzyl 5-(phenylmethoxycarbonylamino)-3-azabicyclo[5.1.0]octane-3-carboxylate?
The IUPAC name of benzyl 5-(phenylmethoxycarbonylamino)-3-azabicyclo[5.1.0]octane-3-carboxylate (CID 155145710) is benzyl 5-(phenylmethoxycarbonylamino)-3-azabicyclo[5.1.0]octane-3-carboxylate.
What is the SMILES notation for benzyl 5-(phenylmethoxycarbonylamino)-3-azabicyclo[5.1.0]octane-3-carboxylate?
The canonical SMILES for benzyl 5-(phenylmethoxycarbonylamino)-3-azabicyclo[5.1.0]octane-3-carboxylate is O=C(NC1CC2CC2CN(C(=O)OCc2ccccc2)C1)OCc1ccccc1.
What is the InChIKey of benzyl 5-(phenylmethoxycarbonylamino)-3-azabicyclo[5.1.0]octane-3-carboxylate?
The InChIKey is BNQIJGPXUWMXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c26-22(28-15-17-7-3-1-4-8-17)24-21-12-19-11-20(19)13-25(14-21)23(27)29-16-18-9-5-2-6-10-18/h1-10,19-21H,11-16H2,(H,24,26).
What are the key properties of benzyl 5-(phenylmethoxycarbonylamino)-3-azabicyclo[5.1.0]octane-3-carboxylate?
benzyl 5-(phenylmethoxycarbonylamino)-3-azabicyclo[5.1.0]octane-3-carboxylate has a molecular weight of 394.47 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-(phenylmethoxycarbonylamino)-3-azabicyclo[5.1.0]octane-3-carboxylate is sourced from PubChem (CID 155145710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).