benzyl (5S)-4-hydroxy-5-methoxyazepane-1-carboxylate

C15H21NO4 — CID 118230308

IUPACbenzyl (5S)-4-hydroxy-5-methoxyazepane-1-carboxylate
SMILESCO[C@H]1CCN(C(=O)OCc2ccccc2)CCC1O
InChIInChI=1S/C15H21NO4/c1-19-14-8-10-16(9-7-13(14)17)15(18)20-11-12-5-3-2-4-6-12/h2-6,13-14,17H,7-11H2,1H3/t13?,14-/m0/s1
InChIKeyQOIKJSHHJUXNPX-KZUDCZAMSA-N
MW279.34 g/mol
LogP1.79
Rot. Bonds3

About benzyl (5S)-4-hydroxy-5-methoxyazepane-1-carboxylate

benzyl (5S)-4-hydroxy-5-methoxyazepane-1-carboxylate (PubChem CID 118230308) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is benzyl (5S)-4-hydroxy-5-methoxyazepane-1-carboxylate.

Molecular Properties

Compound Namebenzyl (5S)-4-hydroxy-5-methoxyazepane-1-carboxylate
PubChem CID118230308
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Namebenzyl (5S)-4-hydroxy-5-methoxyazepane-1-carboxylate
SMILESCO[C@H]1CCN(C(=O)OCc2ccccc2)CCC1O
InChIInChI=1S/C15H21NO4/c1-19-14-8-10-16(9-7-13(14)17)15(18)20-11-12-5-3-2-4-6-12/h2-6,13-14,17H,7-11H2,1H3/t13?,14-/m0/s1
InChIKeyQOIKJSHHJUXNPX-KZUDCZAMSA-N
XLogP1.79
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (3R,4R)-4-hydroxy-3-methoxypiperidine-1-carboxylate
CID 90178387
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 4-amino-3-methoxypiperidine-1-carboxylate
CID 77271966
benzyl (3S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 142802088
benzyl (3S,4R)-4-ethyl-3-methoxypiperidine-1-carboxylate
CID 70943335
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-bromopiperidine-1-carboxylate
CID 2776275
benzyl (3S,4R,5R)-3,4-dihydroxy-5-methoxypiperidine-1-carboxylate
CID 42638861
benzyl 4-(4-methoxypiperidin-1-yl)piperidine-1-carboxylate
CID 69040986
benzyl 4-(2-aminoethyl)piperidine-1-carboxylate
CID 22405759
benzyl 4-ethynylpiperidine-1-carboxylate
CID 126797046
benzyl aziridine-1-carboxylate;silane
CID 158496499

Frequently Asked Questions

What is the IUPAC name of benzyl (5S)-4-hydroxy-5-methoxyazepane-1-carboxylate?
The IUPAC name of benzyl (5S)-4-hydroxy-5-methoxyazepane-1-carboxylate (CID 118230308) is benzyl (5S)-4-hydroxy-5-methoxyazepane-1-carboxylate.
What is the SMILES notation for benzyl (5S)-4-hydroxy-5-methoxyazepane-1-carboxylate?
The canonical SMILES for benzyl (5S)-4-hydroxy-5-methoxyazepane-1-carboxylate is CO[C@H]1CCN(C(=O)OCc2ccccc2)CCC1O.
What is the InChIKey of benzyl (5S)-4-hydroxy-5-methoxyazepane-1-carboxylate?
The InChIKey is QOIKJSHHJUXNPX-KZUDCZAMSA-N. The full InChI is InChI=1S/C15H21NO4/c1-19-14-8-10-16(9-7-13(14)17)15(18)20-11-12-5-3-2-4-6-12/h2-6,13-14,17H,7-11H2,1H3/t13?,14-/m0/s1.
What are the key properties of benzyl (5S)-4-hydroxy-5-methoxyazepane-1-carboxylate?
benzyl (5S)-4-hydroxy-5-methoxyazepane-1-carboxylate has a molecular weight of 279.34 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (5S)-4-hydroxy-5-methoxyazepane-1-carboxylate is sourced from PubChem (CID 118230308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).