methyl N-(1-oxopropan-2-yl)carbamate

C5H9NO3 — CID 10678272

IUPACmethyl N-(1-oxopropan-2-yl)carbamate
SMILESCOC(=O)NC(C)C=O
InChIInChI=1S/C5H9NO3/c1-4(3-7)6-5(8)9-2/h3-4H,1-2H3,(H,6,8)
InChIKeyMFFDTXZGBRTXOO-UHFFFAOYSA-N
MW131.13 g/mol
LogP-0.07
Rot. Bonds2

About methyl N-(1-oxopropan-2-yl)carbamate

methyl N-(1-oxopropan-2-yl)carbamate (PubChem CID 10678272) has the molecular formula C5H9NO3 and a molecular weight of 131.13 g/mol. Its IUPAC name is methyl N-(1-oxopropan-2-yl)carbamate.

Molecular Properties

Compound Namemethyl N-(1-oxopropan-2-yl)carbamate
PubChem CID10678272
Molecular FormulaC5H9NO3
Molecular Weight131.13 g/mol
Exact Mass131.06
IUPAC Namemethyl N-(1-oxopropan-2-yl)carbamate
SMILESCOC(=O)NC(C)C=O
InChIInChI=1S/C5H9NO3/c1-4(3-7)6-5(8)9-2/h3-4H,1-2H3,(H,6,8)
InChIKeyMFFDTXZGBRTXOO-UHFFFAOYSA-N
XLogP-0.07
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.13
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-((2S)-1-oxopropan-2-yl)carbamate
CID 7015728
tert-butyl N-(2-oxoethyl)carbamate
CID 4247255
tert-butyl N-(1-oxopropan-2-yl)carbamate
CID 545705
Ethyl N-formyl-2-aminopropanoate
CID 13195129
tert-butyl N-((2R)-1-oxopropan-2-yl)carbamate
CID 10910049
N-[(2S)-1-oxopropan-2-yl]acetamide
CID 22802634
L-Alanine, N-formyl-, methyl ester
CID 7021436
Methyl 2-formamidopropanoate
CID 10307863
N-methoxycarbonyl-3-aminopropanal
CID 10975513
N-[(2R)-1-oxopropan-2-yl]acetamide
CID 11147694
Acetaminopropanal
CID 12749134
methyl N-[(2S)-4,4,4-trifluoro-1-oxobutan-2-yl]carbamate
CID 88529324

Frequently Asked Questions

What is the IUPAC name of methyl N-(1-oxopropan-2-yl)carbamate?
The IUPAC name of methyl N-(1-oxopropan-2-yl)carbamate (CID 10678272) is methyl N-(1-oxopropan-2-yl)carbamate.
What is the SMILES notation for methyl N-(1-oxopropan-2-yl)carbamate?
The canonical SMILES for methyl N-(1-oxopropan-2-yl)carbamate is COC(=O)NC(C)C=O.
What is the InChIKey of methyl N-(1-oxopropan-2-yl)carbamate?
The InChIKey is MFFDTXZGBRTXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO3/c1-4(3-7)6-5(8)9-2/h3-4H,1-2H3,(H,6,8).
What are the key properties of methyl N-(1-oxopropan-2-yl)carbamate?
methyl N-(1-oxopropan-2-yl)carbamate has a molecular weight of 131.13 g/mol, XLogP of -0.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(1-oxopropan-2-yl)carbamate is sourced from PubChem (CID 10678272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).