benzyl N-[(1S)-1,4-dihydroxybutyl]carbamate

C12H17NO4 — CID 70402613

IUPACbenzyl N-[(1S)-1,4-dihydroxybutyl]carbamate
SMILESO=C(N[C@@H](O)CCCO)OCc1ccccc1
InChIInChI=1S/C12H17NO4/c14-8-4-7-11(15)13-12(16)17-9-10-5-2-1-3-6-10/h1-3,5-6,11,14-15H,4,7-9H2,(H,13,16)/t11-/m0/s1
InChIKeyGCAKEUQSBIYNAU-NSHDSACASA-N
MW239.27 g/mol
LogP1.00
Rot. Bonds6

About benzyl N-[(1S)-1,4-dihydroxybutyl]carbamate

benzyl N-[(1S)-1,4-dihydroxybutyl]carbamate (PubChem CID 70402613) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is benzyl N-[(1S)-1,4-dihydroxybutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S)-1,4-dihydroxybutyl]carbamate
PubChem CID70402613
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Namebenzyl N-[(1S)-1,4-dihydroxybutyl]carbamate
SMILESO=C(N[C@@H](O)CCCO)OCc1ccccc1
InChIInChI=1S/C12H17NO4/c14-8-4-7-11(15)13-12(16)17-9-10-5-2-1-3-6-10/h1-3,5-6,11,14-15H,4,7-9H2,(H,13,16)/t11-/m0/s1
InChIKeyGCAKEUQSBIYNAU-NSHDSACASA-N
XLogP1.00
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 14075005
methyl (2R)-5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoate
CID 66909168
5-hydroxy-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 129219869
benzyl N-(1-hydroxyoctan-3-yl)carbamate
CID 121391580
(3S)-4-[(6-hydroxy-2-oxohexan-3-yl)amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 129271312
dibenzyl 2-(phenylmethoxycarbonylamino)propanedioate
CID 10873729
benzyl N-[(4S,5S)-8-hydroxy-5-phenylmethoxyoct-1-en-4-yl]carbamate
CID 11234457
benzyl N-[(1S)-5-hydroxy-1-[(2S)-oxiran-2-yl]pentyl]carbamate
CID 102391896
benzyl N-[(1R)-1-hydroxy-2-oxo-2-phenylethyl]carbamate
CID 27308455
benzyl N-(3-methylbutan-2-yl)carbamate;ethane
CID 145481818
benzyl N-[(3S)-1-hydroxy-5-oxohexan-3-yl]carbamate
CID 59066093
benzyl N-[(2S)-1-hydroxy-5-oxohexan-2-yl]carbamate
CID 66600444

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-1,4-dihydroxybutyl]carbamate?
The IUPAC name of benzyl N-[(1S)-1,4-dihydroxybutyl]carbamate (CID 70402613) is benzyl N-[(1S)-1,4-dihydroxybutyl]carbamate.
What is the SMILES notation for benzyl N-[(1S)-1,4-dihydroxybutyl]carbamate?
The canonical SMILES for benzyl N-[(1S)-1,4-dihydroxybutyl]carbamate is O=C(N[C@@H](O)CCCO)OCc1ccccc1.
What is the InChIKey of benzyl N-[(1S)-1,4-dihydroxybutyl]carbamate?
The InChIKey is GCAKEUQSBIYNAU-NSHDSACASA-N. The full InChI is InChI=1S/C12H17NO4/c14-8-4-7-11(15)13-12(16)17-9-10-5-2-1-3-6-10/h1-3,5-6,11,14-15H,4,7-9H2,(H,13,16)/t11-/m0/s1.
What are the key properties of benzyl N-[(1S)-1,4-dihydroxybutyl]carbamate?
benzyl N-[(1S)-1,4-dihydroxybutyl]carbamate has a molecular weight of 239.27 g/mol, XLogP of 1.00, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S)-1,4-dihydroxybutyl]carbamate is sourced from PubChem (CID 70402613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).