methyl N-[(2S)-1-oxopropan-2-yl]carbamate

C5H9NO3 — CID 14264583

IUPACmethyl N-[(2S)-1-oxopropan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](C)C=O
InChIInChI=1S/C5H9NO3/c1-4(3-7)6-5(8)9-2/h3-4H,1-2H3,(H,6,8)/t4-/m0/s1
InChIKeyMFFDTXZGBRTXOO-BYPYZUCNSA-N
MW131.13 g/mol
LogP-0.07
Rot. Bonds2

About methyl N-[(2S)-1-oxopropan-2-yl]carbamate

methyl N-[(2S)-1-oxopropan-2-yl]carbamate (PubChem CID 14264583) has the molecular formula C5H9NO3 and a molecular weight of 131.13 g/mol. Its IUPAC name is methyl N-[(2S)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-oxopropan-2-yl]carbamate
PubChem CID14264583
Molecular FormulaC5H9NO3
Molecular Weight131.13 g/mol
Exact Mass131.06
IUPAC Namemethyl N-[(2S)-1-oxopropan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](C)C=O
InChIInChI=1S/C5H9NO3/c1-4(3-7)6-5(8)9-2/h3-4H,1-2H3,(H,6,8)/t4-/m0/s1
InChIKeyMFFDTXZGBRTXOO-BYPYZUCNSA-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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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-oxopropan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-oxopropan-2-yl]carbamate (CID 14264583) is methyl N-[(2S)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-oxopropan-2-yl]carbamate is COC(=O)N[C@@H](C)C=O.
What is the InChIKey of methyl N-[(2S)-1-oxopropan-2-yl]carbamate?
The InChIKey is MFFDTXZGBRTXOO-BYPYZUCNSA-N. The full InChI is InChI=1S/C5H9NO3/c1-4(3-7)6-5(8)9-2/h3-4H,1-2H3,(H,6,8)/t4-/m0/s1.
What are the key properties of methyl N-[(2S)-1-oxopropan-2-yl]carbamate?
methyl N-[(2S)-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-[(2S)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 14264583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).