methyl N-[(3S)-2-oxo-1-prop-2-enylpyrrolidin-3-yl]carbamate

C9H14N2O3 — CID 90352912

IUPACmethyl N-[(3S)-2-oxo-1-prop-2-enylpyrrolidin-3-yl]carbamate
SMILESC=CCN1CC[C@H](NC(=O)OC)C1=O
InChIInChI=1S/C9H14N2O3/c1-3-5-11-6-4-7(8(11)12)10-9(13)14-2/h3,7H,1,4-6H2,2H3,(H,10,13)/t7-/m0/s1
InChIKeyAKGFUOBGTWIIGK-ZETCQYMHSA-N
MW198.22 g/mol
LogP0.13
Rot. Bonds3

About methyl N-[(3S)-2-oxo-1-prop-2-enylpyrrolidin-3-yl]carbamate

methyl N-[(3S)-2-oxo-1-prop-2-enylpyrrolidin-3-yl]carbamate (PubChem CID 90352912) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is methyl N-[(3S)-2-oxo-1-prop-2-enylpyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(3S)-2-oxo-1-prop-2-enylpyrrolidin-3-yl]carbamate
PubChem CID90352912
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Namemethyl N-[(3S)-2-oxo-1-prop-2-enylpyrrolidin-3-yl]carbamate
SMILESC=CCN1CC[C@H](NC(=O)OC)C1=O
InChIInChI=1S/C9H14N2O3/c1-3-5-11-6-4-7(8(11)12)10-9(13)14-2/h3,7H,1,4-6H2,2H3,(H,10,13)/t7-/m0/s1
InChIKeyAKGFUOBGTWIIGK-ZETCQYMHSA-N
XLogP0.13
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(3S)-2-oxo-1-prop-2-enylpyrrolidin-3-yl]carbamate?
The IUPAC name of methyl N-[(3S)-2-oxo-1-prop-2-enylpyrrolidin-3-yl]carbamate (CID 90352912) is methyl N-[(3S)-2-oxo-1-prop-2-enylpyrrolidin-3-yl]carbamate.
What is the SMILES notation for methyl N-[(3S)-2-oxo-1-prop-2-enylpyrrolidin-3-yl]carbamate?
The canonical SMILES for methyl N-[(3S)-2-oxo-1-prop-2-enylpyrrolidin-3-yl]carbamate is C=CCN1CC[C@H](NC(=O)OC)C1=O.
What is the InChIKey of methyl N-[(3S)-2-oxo-1-prop-2-enylpyrrolidin-3-yl]carbamate?
The InChIKey is AKGFUOBGTWIIGK-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-3-5-11-6-4-7(8(11)12)10-9(13)14-2/h3,7H,1,4-6H2,2H3,(H,10,13)/t7-/m0/s1.
What are the key properties of methyl N-[(3S)-2-oxo-1-prop-2-enylpyrrolidin-3-yl]carbamate?
methyl N-[(3S)-2-oxo-1-prop-2-enylpyrrolidin-3-yl]carbamate has a molecular weight of 198.22 g/mol, XLogP of 0.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(3S)-2-oxo-1-prop-2-enylpyrrolidin-3-yl]carbamate is sourced from PubChem (CID 90352912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).