benzyl N-[(1S)-1-[(2R,3S)-3-(hydroxymethyl)oxiran-2-yl]-2-methylpropyl]carbamate

C15H21NO4 — CID 139650639

IUPACbenzyl N-[(1S)-1-[(2R,3S)-3-(hydroxymethyl)oxiran-2-yl]-2-methylpropyl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)[C@H]1O[C@H]1CO
InChIInChI=1S/C15H21NO4/c1-10(2)13(14-12(8-17)20-14)16-15(18)19-9-11-6-4-3-5-7-11/h3-7,10,12-14,17H,8-9H2,1-2H3,(H,16,18)/t12-,13-,14-/m0/s1
InChIKeySAUAGVDDQJPZOX-IHRRRGAJSA-N
MW279.34 g/mol
LogP1.70
Rot. Bonds6

About benzyl N-[(1S)-1-[(2R,3S)-3-(hydroxymethyl)oxiran-2-yl]-2-methylpropyl]carbamate

benzyl N-[(1S)-1-[(2R,3S)-3-(hydroxymethyl)oxiran-2-yl]-2-methylpropyl]carbamate (PubChem CID 139650639) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is benzyl N-[(1S)-1-[(2R,3S)-3-(hydroxymethyl)oxiran-2-yl]-2-methylpropyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S)-1-[(2R,3S)-3-(hydroxymethyl)oxiran-2-yl]-2-methylpropyl]carbamate
PubChem CID139650639
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Namebenzyl N-[(1S)-1-[(2R,3S)-3-(hydroxymethyl)oxiran-2-yl]-2-methylpropyl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)[C@H]1O[C@H]1CO
InChIInChI=1S/C15H21NO4/c1-10(2)13(14-12(8-17)20-14)16-15(18)19-9-11-6-4-3-5-7-11/h3-7,10,12-14,17H,8-9H2,1-2H3,(H,16,18)/t12-,13-,14-/m0/s1
InChIKeySAUAGVDDQJPZOX-IHRRRGAJSA-N
XLogP1.70
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(1S)-2-methyl-1-[(4R,5R)-2-oxo-5-(2-phenylethyl)-1,3,2-dioxathiolan-4-yl]propyl]carbamate
CID 10764438
tert-butyl N-[1-[[1-[3-(hydroxymethyl)oxiran-2-yl]-2-methylpropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 546657
benzyl N-[2-phenyl-1-[3-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]oxiran-2-yl]ethyl]carbamate
CID 18759082
benzyl N-(3-methylbutan-2-yl)carbamate;ethane
CID 145481818
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800
acetyl chloride;2-(phenylmethoxycarbonylamino)propanoic acid
CID 71437616
[2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphonic acid
CID 12524618
[2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphonous acid
CID 21325852
benzyl N-[1-(oxetan-3-yl)ethyl]carbamate
CID 144719196
[(2S,3S)-3-(2-phenylethyl)oxiran-2-yl]methyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 11112385

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-1-[(2R,3S)-3-(hydroxymethyl)oxiran-2-yl]-2-methylpropyl]carbamate?
The IUPAC name of benzyl N-[(1S)-1-[(2R,3S)-3-(hydroxymethyl)oxiran-2-yl]-2-methylpropyl]carbamate (CID 139650639) is benzyl N-[(1S)-1-[(2R,3S)-3-(hydroxymethyl)oxiran-2-yl]-2-methylpropyl]carbamate.
What is the SMILES notation for benzyl N-[(1S)-1-[(2R,3S)-3-(hydroxymethyl)oxiran-2-yl]-2-methylpropyl]carbamate?
The canonical SMILES for benzyl N-[(1S)-1-[(2R,3S)-3-(hydroxymethyl)oxiran-2-yl]-2-methylpropyl]carbamate is CC(C)[C@H](NC(=O)OCc1ccccc1)[C@H]1O[C@H]1CO.
What is the InChIKey of benzyl N-[(1S)-1-[(2R,3S)-3-(hydroxymethyl)oxiran-2-yl]-2-methylpropyl]carbamate?
The InChIKey is SAUAGVDDQJPZOX-IHRRRGAJSA-N. The full InChI is InChI=1S/C15H21NO4/c1-10(2)13(14-12(8-17)20-14)16-15(18)19-9-11-6-4-3-5-7-11/h3-7,10,12-14,17H,8-9H2,1-2H3,(H,16,18)/t12-,13-,14-/m0/s1.
What are the key properties of benzyl N-[(1S)-1-[(2R,3S)-3-(hydroxymethyl)oxiran-2-yl]-2-methylpropyl]carbamate?
benzyl N-[(1S)-1-[(2R,3S)-3-(hydroxymethyl)oxiran-2-yl]-2-methylpropyl]carbamate has a molecular weight of 279.34 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S)-1-[(2R,3S)-3-(hydroxymethyl)oxiran-2-yl]-2-methylpropyl]carbamate is sourced from PubChem (CID 139650639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).