benzyl (3S,4R)-4-hydroxy-4-methyl-3-(phenylmethoxycarbonylamino)azepane-1-carboxylate

C23H28N2O5 — CID 155622775

IUPACbenzyl (3S,4R)-4-hydroxy-4-methyl-3-(phenylmethoxycarbonylamino)azepane-1-carboxylate
SMILESC[C@@]1(O)CCCN(C(=O)OCc2ccccc2)C[C@@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C23H28N2O5/c1-23(28)13-8-14-25(22(27)30-17-19-11-6-3-7-12-19)15-20(23)24-21(26)29-16-18-9-4-2-5-10-18/h2-7,9-12,20,28H,8,13-17H2,1H3,(H,24,26)/t20-,23+/m0/s1
InChIKeyFADXIGBJACBRRQ-NZQKXSOJSA-N
MW412.49 g/mol
LogP3.46
Rot. Bonds5

About benzyl (3S,4R)-4-hydroxy-4-methyl-3-(phenylmethoxycarbonylamino)azepane-1-carboxylate

benzyl (3S,4R)-4-hydroxy-4-methyl-3-(phenylmethoxycarbonylamino)azepane-1-carboxylate (PubChem CID 155622775) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is benzyl (3S,4R)-4-hydroxy-4-methyl-3-(phenylmethoxycarbonylamino)azepane-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S,4R)-4-hydroxy-4-methyl-3-(phenylmethoxycarbonylamino)azepane-1-carboxylate
PubChem CID155622775
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Namebenzyl (3S,4R)-4-hydroxy-4-methyl-3-(phenylmethoxycarbonylamino)azepane-1-carboxylate
SMILESC[C@@]1(O)CCCN(C(=O)OCc2ccccc2)C[C@@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C23H28N2O5/c1-23(28)13-8-14-25(22(27)30-17-19-11-6-3-7-12-19)15-20(23)24-21(26)29-16-18-9-4-2-5-10-18/h2-7,9-12,20,28H,8,13-17H2,1H3,(H,24,26)/t20-,23+/m0/s1
InChIKeyFADXIGBJACBRRQ-NZQKXSOJSA-N
XLogP3.46
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (3R,4R)-4-fluoro-4-methyl-3-(phenylmethoxycarbonylamino)azepane-1-carboxylate
CID 155190220
benzyl 4-(phenylmethoxycarbonylamino)-6-azaspiro[2.6]nonane-6-carboxylate
CID 155145583
benzyl (3R,4R)-3-fluoro-4-hydroxy-4-methylpiperidine-1-carboxylate
CID 90183749
benzyl 3-(methylamino)piperidine-1-carboxylate
CID 45072221
benzyl (3R)-3-amino-3-methylpiperidine-1-carboxylate;hydrochloride
CID 119081423
benzyl 3-methylpiperidine-1-carboxylate;ethane
CID 144599174
benzyl 3-methoxy-3-methylpiperidine-1-carboxylate
CID 130477377
benzyl N-[(1S,6S)-6-hydroxy-6-methylcyclohex-3-en-1-yl]carbamate
CID 10956332
benzyl (3S)-3-methyl-3-(propan-2-ylamino)piperidine-1-carboxylate
CID 97175006
1-hydroxy-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylic acid
CID 165465604
benzyl (3S,4S)-3-hydroxy-3,4-dimethylpyrrolidine-1-carboxylate
CID 101067345
3-methyl-1-phenylmethoxycarbonylpiperidine-3-carboxylate
CID 134129406

Frequently Asked Questions

What is the IUPAC name of benzyl (3S,4R)-4-hydroxy-4-methyl-3-(phenylmethoxycarbonylamino)azepane-1-carboxylate?
The IUPAC name of benzyl (3S,4R)-4-hydroxy-4-methyl-3-(phenylmethoxycarbonylamino)azepane-1-carboxylate (CID 155622775) is benzyl (3S,4R)-4-hydroxy-4-methyl-3-(phenylmethoxycarbonylamino)azepane-1-carboxylate.
What is the SMILES notation for benzyl (3S,4R)-4-hydroxy-4-methyl-3-(phenylmethoxycarbonylamino)azepane-1-carboxylate?
The canonical SMILES for benzyl (3S,4R)-4-hydroxy-4-methyl-3-(phenylmethoxycarbonylamino)azepane-1-carboxylate is C[C@@]1(O)CCCN(C(=O)OCc2ccccc2)C[C@@H]1NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl (3S,4R)-4-hydroxy-4-methyl-3-(phenylmethoxycarbonylamino)azepane-1-carboxylate?
The InChIKey is FADXIGBJACBRRQ-NZQKXSOJSA-N. The full InChI is InChI=1S/C23H28N2O5/c1-23(28)13-8-14-25(22(27)30-17-19-11-6-3-7-12-19)15-20(23)24-21(26)29-16-18-9-4-2-5-10-18/h2-7,9-12,20,28H,8,13-17H2,1H3,(H,24,26)/t20-,23+/m0/s1.
What are the key properties of benzyl (3S,4R)-4-hydroxy-4-methyl-3-(phenylmethoxycarbonylamino)azepane-1-carboxylate?
benzyl (3S,4R)-4-hydroxy-4-methyl-3-(phenylmethoxycarbonylamino)azepane-1-carboxylate has a molecular weight of 412.49 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S,4R)-4-hydroxy-4-methyl-3-(phenylmethoxycarbonylamino)azepane-1-carboxylate is sourced from PubChem (CID 155622775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).