benzyl 5-hydroxy-2,2-dimethylazepane-1-carboxylate

C16H23NO3 — CID 118230382

IUPACbenzyl 5-hydroxy-2,2-dimethylazepane-1-carboxylate
SMILESCC1(C)CCC(O)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C16H23NO3/c1-16(2)10-8-14(18)9-11-17(16)15(19)20-12-13-6-4-3-5-7-13/h3-7,14,18H,8-12H2,1-2H3
InChIKeyOTCGSENSGXOHDU-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.95
Rot. Bonds2

About benzyl 5-hydroxy-2,2-dimethylazepane-1-carboxylate

benzyl 5-hydroxy-2,2-dimethylazepane-1-carboxylate (PubChem CID 118230382) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is benzyl 5-hydroxy-2,2-dimethylazepane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 5-hydroxy-2,2-dimethylazepane-1-carboxylate
PubChem CID118230382
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Namebenzyl 5-hydroxy-2,2-dimethylazepane-1-carboxylate
SMILESCC1(C)CCC(O)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C16H23NO3/c1-16(2)10-8-14(18)9-11-17(16)15(19)20-12-13-6-4-3-5-7-13/h3-7,14,18H,8-12H2,1-2H3
InChIKeyOTCGSENSGXOHDU-UHFFFAOYSA-N
XLogP2.95
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 5-hydroxy-2-methylazepane-1-carboxylate
CID 166141672
benzyl (5R)-5-(2-hydroxyethyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 131865074
benzyl 4,4-dimethyl-1,3-oxazolidine-3-carboxylate
CID 110740655
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl (2S)-2-formyl-2-methylpyrrolidine-1-carboxylate
CID 86625219
1-O-benzyl 2-O-methyl (2S)-2-methylpyrrolidine-1,2-dicarboxylate
CID 86326307
4-(benzylamino)-2-methyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
CID 90811626
2-(4-methyl-1-phenylmethoxycarbonylpiperidin-4-yl)acetic acid
CID 167735638
1-O-benzyl 2-O-methyl 2-methylpiperidine-1,2-dicarboxylate
CID 25194780
(2R)-2-ethoxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 70104590
benzyl (2S,3S)-2-ethyl-3-hydroxy-3-methylpyrrolidine-1-carboxylate
CID 59273087
benzyl 2-acetyl-2-(sulfanylmethyl)pyrrolidine-1-carboxylate
CID 23316670

Frequently Asked Questions

What is the IUPAC name of benzyl 5-hydroxy-2,2-dimethylazepane-1-carboxylate?
The IUPAC name of benzyl 5-hydroxy-2,2-dimethylazepane-1-carboxylate (CID 118230382) is benzyl 5-hydroxy-2,2-dimethylazepane-1-carboxylate.
What is the SMILES notation for benzyl 5-hydroxy-2,2-dimethylazepane-1-carboxylate?
The canonical SMILES for benzyl 5-hydroxy-2,2-dimethylazepane-1-carboxylate is CC1(C)CCC(O)CCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 5-hydroxy-2,2-dimethylazepane-1-carboxylate?
The InChIKey is OTCGSENSGXOHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-16(2)10-8-14(18)9-11-17(16)15(19)20-12-13-6-4-3-5-7-13/h3-7,14,18H,8-12H2,1-2H3.
What are the key properties of benzyl 5-hydroxy-2,2-dimethylazepane-1-carboxylate?
benzyl 5-hydroxy-2,2-dimethylazepane-1-carboxylate has a molecular weight of 277.36 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-hydroxy-2,2-dimethylazepane-1-carboxylate is sourced from PubChem (CID 118230382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).