benzyl N-[(1S)-5-hydroxy-1-[(2S)-oxiran-2-yl]pentyl]carbamate

C15H21NO4 — CID 102391896

IUPACbenzyl N-[(1S)-5-hydroxy-1-[(2S)-oxiran-2-yl]pentyl]carbamate
SMILESO=C(N[C@@H](CCCCO)[C@H]1CO1)OCc1ccccc1
InChIInChI=1S/C15H21NO4/c17-9-5-4-8-13(14-11-19-14)16-15(18)20-10-12-6-2-1-3-7-12/h1-3,6-7,13-14,17H,4-5,8-11H2,(H,16,18)/t13-,14+/m0/s1
InChIKeyIEISHUUWNDQJCH-UONOGXRCSA-N
MW279.34 g/mol
LogP1.84
Rot. Bonds8

About benzyl N-[(1S)-5-hydroxy-1-[(2S)-oxiran-2-yl]pentyl]carbamate

benzyl N-[(1S)-5-hydroxy-1-[(2S)-oxiran-2-yl]pentyl]carbamate (PubChem CID 102391896) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is benzyl N-[(1S)-5-hydroxy-1-[(2S)-oxiran-2-yl]pentyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S)-5-hydroxy-1-[(2S)-oxiran-2-yl]pentyl]carbamate
PubChem CID102391896
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Namebenzyl N-[(1S)-5-hydroxy-1-[(2S)-oxiran-2-yl]pentyl]carbamate
SMILESO=C(N[C@@H](CCCCO)[C@H]1CO1)OCc1ccccc1
InChIInChI=1S/C15H21NO4/c17-9-5-4-8-13(14-11-19-14)16-15(18)20-10-12-6-2-1-3-7-12/h1-3,6-7,13-14,17H,4-5,8-11H2,(H,16,18)/t13-,14+/m0/s1
InChIKeyIEISHUUWNDQJCH-UONOGXRCSA-N
XLogP1.84
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(1S)-2-hydroxy-1-[(2R)-oxiran-2-yl]ethyl]carbamate
CID 140568444
benzyl N-[(1S)-1,4-dihydroxybutyl]carbamate
CID 70402613
benzyl N-[(1S)-2-hydroxy-1-(oxolan-2-yl)ethyl]carbamate
CID 169233060
5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 14075005
benzyl N-[2-phenyl-1-[3-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]oxiran-2-yl]ethyl]carbamate
CID 18759082
benzyl N-(1-hydroxy-8,8-dimethyl-7-oxononan-5-yl)carbamate
CID 101132164
benzyl N-(1-hydroxyoctan-3-yl)carbamate
CID 121391580
5-hydroxy-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 129219869
(3R)-3-(oxolan-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 104941294
benzyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate;dimethylphosphorylmethane;[(E)-prop-1-enyl]benzene
CID 91147890
methyl (2R)-5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoate
CID 66909168
benzyl N-[1-(1,3-dioxan-2-yl)-3-hydroxypropan-2-yl]carbamate
CID 21242026

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-5-hydroxy-1-[(2S)-oxiran-2-yl]pentyl]carbamate?
The IUPAC name of benzyl N-[(1S)-5-hydroxy-1-[(2S)-oxiran-2-yl]pentyl]carbamate (CID 102391896) is benzyl N-[(1S)-5-hydroxy-1-[(2S)-oxiran-2-yl]pentyl]carbamate.
What is the SMILES notation for benzyl N-[(1S)-5-hydroxy-1-[(2S)-oxiran-2-yl]pentyl]carbamate?
The canonical SMILES for benzyl N-[(1S)-5-hydroxy-1-[(2S)-oxiran-2-yl]pentyl]carbamate is O=C(N[C@@H](CCCCO)[C@H]1CO1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(1S)-5-hydroxy-1-[(2S)-oxiran-2-yl]pentyl]carbamate?
The InChIKey is IEISHUUWNDQJCH-UONOGXRCSA-N. The full InChI is InChI=1S/C15H21NO4/c17-9-5-4-8-13(14-11-19-14)16-15(18)20-10-12-6-2-1-3-7-12/h1-3,6-7,13-14,17H,4-5,8-11H2,(H,16,18)/t13-,14+/m0/s1.
What are the key properties of benzyl N-[(1S)-5-hydroxy-1-[(2S)-oxiran-2-yl]pentyl]carbamate?
benzyl N-[(1S)-5-hydroxy-1-[(2S)-oxiran-2-yl]pentyl]carbamate has a molecular weight of 279.34 g/mol, XLogP of 1.84, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S)-5-hydroxy-1-[(2S)-oxiran-2-yl]pentyl]carbamate is sourced from PubChem (CID 102391896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).