benzyl N-[(3S)-3-hydroxypent-4-enyl]carbamate

C13H17NO3 — CID 11042699

IUPACbenzyl N-[(3S)-3-hydroxypent-4-enyl]carbamate
SMILESC=C[C@@H](O)CCNC(=O)OCc1ccccc1
InChIInChI=1S/C13H17NO3/c1-2-12(15)8-9-14-13(16)17-10-11-6-4-3-5-7-11/h2-7,12,15H,1,8-10H2,(H,14,16)/t12-/m1/s1
InChIKeySTCUNHKRXPMIQX-GFCCVEGCSA-N
MW235.28 g/mol
LogP1.85
Rot. Bonds6

About benzyl N-[(3S)-3-hydroxypent-4-enyl]carbamate

benzyl N-[(3S)-3-hydroxypent-4-enyl]carbamate (PubChem CID 11042699) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is benzyl N-[(3S)-3-hydroxypent-4-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3S)-3-hydroxypent-4-enyl]carbamate
PubChem CID11042699
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Namebenzyl N-[(3S)-3-hydroxypent-4-enyl]carbamate
SMILESC=C[C@@H](O)CCNC(=O)OCc1ccccc1
InChIInChI=1S/C13H17NO3/c1-2-12(15)8-9-14-13(16)17-10-11-6-4-3-5-7-11/h2-7,12,15H,1,8-10H2,(H,14,16)/t12-/m1/s1
InChIKeySTCUNHKRXPMIQX-GFCCVEGCSA-N
XLogP1.85
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(4R)-4-hydroxyhex-5-enyl]carbamate
CID 162413576
benzyl N-(3-hydroxybutyl)carbamate
CID 54160471
benzyl N-[(3R)-3-hydroxy-3-phenylpropyl]carbamate
CID 125117230
benzyl N-(3,4-dihydroxybutyl)carbamate
CID 66736526
benzyl N-[(2R,3S)-2,3-dihydroxypent-4-enyl]carbamate
CID 14701263
benzyl N-[(3R)-3-hydroxy-5-oxopentyl]carbamate
CID 153495639
benzyl 2-amino-3-hydroxy-5-(phenylmethoxycarbonylamino)pentanoate;hydrochloride
CID 14037134
methyl 3-hydroxy-2-methylidene-5-(phenylmethoxycarbonylamino)pentanoate
CID 10968354
benzyl (3S)-3-hydroxypent-4-enoate
CID 141136678
benzyl (3R)-3-hydroxypent-4-enoate
CID 101049169
benzyl N-[(3R,4S)-3,4,6-trihydroxy-5-oxohexyl]carbamate
CID 15953376
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3S)-3-hydroxypent-4-enyl]carbamate?
The IUPAC name of benzyl N-[(3S)-3-hydroxypent-4-enyl]carbamate (CID 11042699) is benzyl N-[(3S)-3-hydroxypent-4-enyl]carbamate.
What is the SMILES notation for benzyl N-[(3S)-3-hydroxypent-4-enyl]carbamate?
The canonical SMILES for benzyl N-[(3S)-3-hydroxypent-4-enyl]carbamate is C=C[C@@H](O)CCNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(3S)-3-hydroxypent-4-enyl]carbamate?
The InChIKey is STCUNHKRXPMIQX-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H17NO3/c1-2-12(15)8-9-14-13(16)17-10-11-6-4-3-5-7-11/h2-7,12,15H,1,8-10H2,(H,14,16)/t12-/m1/s1.
What are the key properties of benzyl N-[(3S)-3-hydroxypent-4-enyl]carbamate?
benzyl N-[(3S)-3-hydroxypent-4-enyl]carbamate has a molecular weight of 235.28 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3S)-3-hydroxypent-4-enyl]carbamate is sourced from PubChem (CID 11042699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).