benzyl (6S)-3-fluoro-6-(phenylmethoxycarbonylamino)azepane-1-carboxylate

C22H25FN2O4 — CID 155622687

IUPACbenzyl (6S)-3-fluoro-6-(phenylmethoxycarbonylamino)azepane-1-carboxylate
SMILESO=C(N[C@H]1CCC(F)CN(C(=O)OCc2ccccc2)C1)OCc1ccccc1
InChIInChI=1S/C22H25FN2O4/c23-19-11-12-20(24-21(26)28-15-17-7-3-1-4-8-17)14-25(13-19)22(27)29-16-18-9-5-2-6-10-18/h1-10,19-20H,11-16H2,(H,24,26)/t19?,20-/m0/s1
InChIKeyDTIBAGKTROMERN-ANYOKISRSA-N
MW400.45 g/mol
LogP4.05
Rot. Bonds5

About benzyl (6S)-3-fluoro-6-(phenylmethoxycarbonylamino)azepane-1-carboxylate

benzyl (6S)-3-fluoro-6-(phenylmethoxycarbonylamino)azepane-1-carboxylate (PubChem CID 155622687) has the molecular formula C22H25FN2O4 and a molecular weight of 400.45 g/mol. Its IUPAC name is benzyl (6S)-3-fluoro-6-(phenylmethoxycarbonylamino)azepane-1-carboxylate.

Molecular Properties

Compound Namebenzyl (6S)-3-fluoro-6-(phenylmethoxycarbonylamino)azepane-1-carboxylate
PubChem CID155622687
Molecular FormulaC22H25FN2O4
Molecular Weight400.45 g/mol
Exact Mass400.18
IUPAC Namebenzyl (6S)-3-fluoro-6-(phenylmethoxycarbonylamino)azepane-1-carboxylate
SMILESO=C(N[C@H]1CCC(F)CN(C(=O)OCc2ccccc2)C1)OCc1ccccc1
InChIInChI=1S/C22H25FN2O4/c23-19-11-12-20(24-21(26)28-15-17-7-3-1-4-8-17)14-25(13-19)22(27)29-16-18-9-5-2-6-10-18/h1-10,19-20H,11-16H2,(H,24,26)/t19?,20-/m0/s1
InChIKeyDTIBAGKTROMERN-ANYOKISRSA-N
XLogP4.05
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze benzyl (6S)-3-fluoro-6-(phenylmethoxycarbonylamino)azepane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 5-(phenylmethoxycarbonylamino)-3-azabicyclo[5.1.0]octane-3-carboxylate
CID 155145710
benzyl N-(1-carbamoylpyrrolidin-3-yl)carbamate
CID 130774692
benzyl 3-(methylamino)azetidine-1-carboxylate
CID 91800975
benzyl N-(1-acetylazetidin-3-yl)carbamate
CID 118370546
benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 14555478
benzyl 3-(phenylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171936899
benzyl N-[1-(2-aminoethyl)pyrrolidin-3-yl]carbamate
CID 66566535
benzyl N-[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]carbamate
CID 66566464
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
benzyl (3R,4R)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidine-1-carboxylate;hydrochloride
CID 140599383
tert-butyl 5-(phenylmethoxycarbonylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 77410972
benzyl N-[(3S)-1-(2-chloroacetyl)piperidin-3-yl]carbamate
CID 66566590

Frequently Asked Questions

What is the IUPAC name of benzyl (6S)-3-fluoro-6-(phenylmethoxycarbonylamino)azepane-1-carboxylate?
The IUPAC name of benzyl (6S)-3-fluoro-6-(phenylmethoxycarbonylamino)azepane-1-carboxylate (CID 155622687) is benzyl (6S)-3-fluoro-6-(phenylmethoxycarbonylamino)azepane-1-carboxylate.
What is the SMILES notation for benzyl (6S)-3-fluoro-6-(phenylmethoxycarbonylamino)azepane-1-carboxylate?
The canonical SMILES for benzyl (6S)-3-fluoro-6-(phenylmethoxycarbonylamino)azepane-1-carboxylate is O=C(N[C@H]1CCC(F)CN(C(=O)OCc2ccccc2)C1)OCc1ccccc1.
What is the InChIKey of benzyl (6S)-3-fluoro-6-(phenylmethoxycarbonylamino)azepane-1-carboxylate?
The InChIKey is DTIBAGKTROMERN-ANYOKISRSA-N. The full InChI is InChI=1S/C22H25FN2O4/c23-19-11-12-20(24-21(26)28-15-17-7-3-1-4-8-17)14-25(13-19)22(27)29-16-18-9-5-2-6-10-18/h1-10,19-20H,11-16H2,(H,24,26)/t19?,20-/m0/s1.
What are the key properties of benzyl (6S)-3-fluoro-6-(phenylmethoxycarbonylamino)azepane-1-carboxylate?
benzyl (6S)-3-fluoro-6-(phenylmethoxycarbonylamino)azepane-1-carboxylate has a molecular weight of 400.45 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (6S)-3-fluoro-6-(phenylmethoxycarbonylamino)azepane-1-carboxylate is sourced from PubChem (CID 155622687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).