benzyl N-[(3S)-1-hydroxy-5-oxohexan-3-yl]carbamate

C14H19NO4 — CID 59066093

IUPACbenzyl N-[(3S)-1-hydroxy-5-oxohexan-3-yl]carbamate
SMILESCC(=O)C[C@H](CCO)NC(=O)OCc1ccccc1
InChIInChI=1S/C14H19NO4/c1-11(17)9-13(7-8-16)15-14(18)19-10-12-5-3-2-4-6-12/h2-6,13,16H,7-10H2,1H3,(H,15,18)/t13-/m0/s1
InChIKeyAYGTVRNAIRMFPV-ZDUSSCGKSA-N
MW265.31 g/mol
LogP1.64
Rot. Bonds7

About benzyl N-[(3S)-1-hydroxy-5-oxohexan-3-yl]carbamate

benzyl N-[(3S)-1-hydroxy-5-oxohexan-3-yl]carbamate (PubChem CID 59066093) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is benzyl N-[(3S)-1-hydroxy-5-oxohexan-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3S)-1-hydroxy-5-oxohexan-3-yl]carbamate
PubChem CID59066093
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Namebenzyl N-[(3S)-1-hydroxy-5-oxohexan-3-yl]carbamate
SMILESCC(=O)C[C@H](CCO)NC(=O)OCc1ccccc1
InChIInChI=1S/C14H19NO4/c1-11(17)9-13(7-8-16)15-14(18)19-10-12-5-3-2-4-6-12/h2-6,13,16H,7-10H2,1H3,(H,15,18)/t13-/m0/s1
InChIKeyAYGTVRNAIRMFPV-ZDUSSCGKSA-N
XLogP1.64
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-hydroxy-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 129219869
benzyl N-(2-methyl-6-oxoheptan-4-yl)carbamate
CID 11780822
benzyl N-(1-hydroxyoctan-3-yl)carbamate
CID 121391580
benzyl N-[(2S)-1-hydroxy-5-oxohexan-2-yl]carbamate
CID 66600444
(3S)-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 102254929
benzyl N-(1-hydroxy-8,8-dimethyl-7-oxononan-5-yl)carbamate
CID 101132164
5-oxo-5-phenylmethoxy-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 131859948
(3S)-5-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 11265942
methyl (3R)-5-methylsulfanyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 138979493
5-amino-5-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 152765825
[(2R)-3-carboxy-2-(phenylmethoxycarbonylamino)propyl]-trimethylazanium
CID 13393135
[(2R)-2-(phenylmethoxycarbonylamino)butyl] acetate
CID 10333076

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3S)-1-hydroxy-5-oxohexan-3-yl]carbamate?
The IUPAC name of benzyl N-[(3S)-1-hydroxy-5-oxohexan-3-yl]carbamate (CID 59066093) is benzyl N-[(3S)-1-hydroxy-5-oxohexan-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(3S)-1-hydroxy-5-oxohexan-3-yl]carbamate?
The canonical SMILES for benzyl N-[(3S)-1-hydroxy-5-oxohexan-3-yl]carbamate is CC(=O)C[C@H](CCO)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(3S)-1-hydroxy-5-oxohexan-3-yl]carbamate?
The InChIKey is AYGTVRNAIRMFPV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H19NO4/c1-11(17)9-13(7-8-16)15-14(18)19-10-12-5-3-2-4-6-12/h2-6,13,16H,7-10H2,1H3,(H,15,18)/t13-/m0/s1.
What are the key properties of benzyl N-[(3S)-1-hydroxy-5-oxohexan-3-yl]carbamate?
benzyl N-[(3S)-1-hydroxy-5-oxohexan-3-yl]carbamate has a molecular weight of 265.31 g/mol, XLogP of 1.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3S)-1-hydroxy-5-oxohexan-3-yl]carbamate is sourced from PubChem (CID 59066093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).