ethyl N-[(2S)-3-oxobutan-2-yl]carbamate

C7H13NO3 — CID 15726645

IUPACethyl N-[(2S)-3-oxobutan-2-yl]carbamate
SMILESCCOC(=O)N[C@@H](C)C(C)=O
InChIInChI=1S/C7H13NO3/c1-4-11-7(10)8-5(2)6(3)9/h5H,4H2,1-3H3,(H,8,10)/t5-/m0/s1
InChIKeyWMRZHLQASMDCTA-YFKPBYRVSA-N
MW159.18 g/mol
LogP0.71
Rot. Bonds3

About ethyl N-[(2S)-3-oxobutan-2-yl]carbamate

ethyl N-[(2S)-3-oxobutan-2-yl]carbamate (PubChem CID 15726645) has the molecular formula C7H13NO3 and a molecular weight of 159.18 g/mol. Its IUPAC name is ethyl N-[(2S)-3-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[(2S)-3-oxobutan-2-yl]carbamate
PubChem CID15726645
Molecular FormulaC7H13NO3
Molecular Weight159.18 g/mol
Exact Mass159.09
IUPAC Nameethyl N-[(2S)-3-oxobutan-2-yl]carbamate
SMILESCCOC(=O)N[C@@H](C)C(C)=O
InChIInChI=1S/C7H13NO3/c1-4-11-7(10)8-5(2)6(3)9/h5H,4H2,1-3H3,(H,8,10)/t5-/m0/s1
InChIKeyWMRZHLQASMDCTA-YFKPBYRVSA-N
XLogP0.71
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.18
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl N-[(2S)-1-amino-1-oxopropan-2-yl]carbamate
CID 130166517
ethyl N-propan-2-ylcarbamate;hydrochloride
CID 23364233
ethyl (2R)-2-(ethoxycarbonylamino)-3-oxobutanoate
CID 11096045
ethyl N-(4-bromo-3-oxobutan-2-yl)carbamate
CID 104700701
[(2S)-2-(ethoxycarbonylamino)propyl] acetate
CID 131844256
[3-(ethoxycarbonylamino)-4-oxopentan-2-yl] acetate
CID 144550475
ethyl N-(1-bromopropan-2-yl)carbamate
CID 174248965
N-(3-oxobutan-2-yl)propanamide
CID 22943760
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800
ethyl N-(1-hydroxypropyl)carbamate
CID 87232302
ethyl (2S)-2-acetamidopropanoate
CID 11805045

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(2S)-3-oxobutan-2-yl]carbamate?
The IUPAC name of ethyl N-[(2S)-3-oxobutan-2-yl]carbamate (CID 15726645) is ethyl N-[(2S)-3-oxobutan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[(2S)-3-oxobutan-2-yl]carbamate?
The canonical SMILES for ethyl N-[(2S)-3-oxobutan-2-yl]carbamate is CCOC(=O)N[C@@H](C)C(C)=O.
What is the InChIKey of ethyl N-[(2S)-3-oxobutan-2-yl]carbamate?
The InChIKey is WMRZHLQASMDCTA-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H13NO3/c1-4-11-7(10)8-5(2)6(3)9/h5H,4H2,1-3H3,(H,8,10)/t5-/m0/s1.
What are the key properties of ethyl N-[(2S)-3-oxobutan-2-yl]carbamate?
ethyl N-[(2S)-3-oxobutan-2-yl]carbamate has a molecular weight of 159.18 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(2S)-3-oxobutan-2-yl]carbamate is sourced from PubChem (CID 15726645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).