benzyl 4-hydroxy-4-phenylazepane-1-carboxylate

C20H23NO3 — CID 138755008

IUPACbenzyl 4-hydroxy-4-phenylazepane-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCC(O)(c2ccccc2)CC1
InChIInChI=1S/C20H23NO3/c22-19(24-16-17-8-3-1-4-9-17)21-14-7-12-20(23,13-15-21)18-10-5-2-6-11-18/h1-6,8-11,23H,7,12-16H2
InChIKeyRLYCLHJLRRTTDK-UHFFFAOYSA-N
MW325.41 g/mol
LogP3.70
Rot. Bonds3

About benzyl 4-hydroxy-4-phenylazepane-1-carboxylate

benzyl 4-hydroxy-4-phenylazepane-1-carboxylate (PubChem CID 138755008) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is benzyl 4-hydroxy-4-phenylazepane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-hydroxy-4-phenylazepane-1-carboxylate
PubChem CID138755008
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Namebenzyl 4-hydroxy-4-phenylazepane-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCC(O)(c2ccccc2)CC1
InChIInChI=1S/C20H23NO3/c22-19(24-16-17-8-3-1-4-9-17)21-14-7-12-20(23,13-15-21)18-10-5-2-6-11-18/h1-6,8-11,23H,7,12-16H2
InChIKeyRLYCLHJLRRTTDK-UHFFFAOYSA-N
XLogP3.70
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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benzyl 4-hydroxy-4-(hydroxymethyl)piperidine-1-carboxylate;ethane
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benzyl 4-hydroxy-4-[(2R)-oxiran-2-yl]piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of benzyl 4-hydroxy-4-phenylazepane-1-carboxylate?
The IUPAC name of benzyl 4-hydroxy-4-phenylazepane-1-carboxylate (CID 138755008) is benzyl 4-hydroxy-4-phenylazepane-1-carboxylate.
What is the SMILES notation for benzyl 4-hydroxy-4-phenylazepane-1-carboxylate?
The canonical SMILES for benzyl 4-hydroxy-4-phenylazepane-1-carboxylate is O=C(OCc1ccccc1)N1CCCC(O)(c2ccccc2)CC1.
What is the InChIKey of benzyl 4-hydroxy-4-phenylazepane-1-carboxylate?
The InChIKey is RLYCLHJLRRTTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3/c22-19(24-16-17-8-3-1-4-9-17)21-14-7-12-20(23,13-15-21)18-10-5-2-6-11-18/h1-6,8-11,23H,7,12-16H2.
What are the key properties of benzyl 4-hydroxy-4-phenylazepane-1-carboxylate?
benzyl 4-hydroxy-4-phenylazepane-1-carboxylate has a molecular weight of 325.41 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-hydroxy-4-phenylazepane-1-carboxylate is sourced from PubChem (CID 138755008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).