benzyl N-[(2R,3S)-2,3-dihydroxypent-4-enyl]carbamate

C13H17NO4 — CID 14701263

IUPACbenzyl N-[(2R,3S)-2,3-dihydroxypent-4-enyl]carbamate
SMILESC=C[C@H](O)[C@H](O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C13H17NO4/c1-2-11(15)12(16)8-14-13(17)18-9-10-6-4-3-5-7-10/h2-7,11-12,15-16H,1,8-9H2,(H,14,17)/t11-,12+/m0/s1
InChIKeyZANSUECGEUCBLU-NWDGAFQWSA-N
MW251.28 g/mol
LogP0.82
Rot. Bonds6

About benzyl N-[(2R,3S)-2,3-dihydroxypent-4-enyl]carbamate

benzyl N-[(2R,3S)-2,3-dihydroxypent-4-enyl]carbamate (PubChem CID 14701263) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is benzyl N-[(2R,3S)-2,3-dihydroxypent-4-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R,3S)-2,3-dihydroxypent-4-enyl]carbamate
PubChem CID14701263
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Namebenzyl N-[(2R,3S)-2,3-dihydroxypent-4-enyl]carbamate
SMILESC=C[C@H](O)[C@H](O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C13H17NO4/c1-2-11(15)12(16)8-14-13(17)18-9-10-6-4-3-5-7-10/h2-7,11-12,15-16H,1,8-9H2,(H,14,17)/t11-,12+/m0/s1
InChIKeyZANSUECGEUCBLU-NWDGAFQWSA-N
XLogP0.82
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(3S)-3-hydroxypent-4-enyl]carbamate
CID 11042699
benzyl N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]carbamate;hydrochloride
CID 69358558
benzyl N-[(4R)-4-hydroxyhex-5-enyl]carbamate
CID 162413576
benzyl N-[2,3-dihydroxy-3-(2-hydroxyphenyl)propyl]carbamate
CID 171855358
benzyl N-[(2S,3S)-2-hydroxy-3-methyl-4-oxo-4-phenylbutyl]carbamate
CID 101184256
benzyl N-[3-(4-formylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855537
benzyl N-[3-(2-formylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855539
benzyl N-(phenylmethoxycarbonylaminomethyl)carbamate
CID 13001569
benzyl N-[(2S)-2-aminopropyl]carbamate
CID 45072682
benzyl N-(2-aminoprop-2-enyl)carbamate
CID 146420722
benzyl (2S)-2-(phenylmethoxycarbonylamino)but-3-enoate
CID 14780336
benzyl 2-(phenylmethoxycarbonylamino)but-3-enoate
CID 14780335

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R,3S)-2,3-dihydroxypent-4-enyl]carbamate?
The IUPAC name of benzyl N-[(2R,3S)-2,3-dihydroxypent-4-enyl]carbamate (CID 14701263) is benzyl N-[(2R,3S)-2,3-dihydroxypent-4-enyl]carbamate.
What is the SMILES notation for benzyl N-[(2R,3S)-2,3-dihydroxypent-4-enyl]carbamate?
The canonical SMILES for benzyl N-[(2R,3S)-2,3-dihydroxypent-4-enyl]carbamate is C=C[C@H](O)[C@H](O)CNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2R,3S)-2,3-dihydroxypent-4-enyl]carbamate?
The InChIKey is ZANSUECGEUCBLU-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H17NO4/c1-2-11(15)12(16)8-14-13(17)18-9-10-6-4-3-5-7-10/h2-7,11-12,15-16H,1,8-9H2,(H,14,17)/t11-,12+/m0/s1.
What are the key properties of benzyl N-[(2R,3S)-2,3-dihydroxypent-4-enyl]carbamate?
benzyl N-[(2R,3S)-2,3-dihydroxypent-4-enyl]carbamate has a molecular weight of 251.28 g/mol, XLogP of 0.82, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R,3S)-2,3-dihydroxypent-4-enyl]carbamate is sourced from PubChem (CID 14701263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).