methyl N-[3-[(2S)-2-methylpyrrolidin-1-yl]-3-oxoprop-1-en-2-yl]carbamate

C10H16N2O3 — CID 130324063

IUPACmethyl N-[3-[(2S)-2-methylpyrrolidin-1-yl]-3-oxoprop-1-en-2-yl]carbamate
SMILESC=C(NC(=O)OC)C(=O)N1CCC[C@@H]1C
InChIInChI=1S/C10H16N2O3/c1-7-5-4-6-12(7)9(13)8(2)11-10(14)15-3/h7H,2,4-6H2,1,3H3,(H,11,14)/t7-/m0/s1
InChIKeyYCMICFVVJKCPEZ-ZETCQYMHSA-N
MW212.25 g/mol
LogP0.87
Rot. Bonds2

About methyl N-[3-[(2S)-2-methylpyrrolidin-1-yl]-3-oxoprop-1-en-2-yl]carbamate

methyl N-[3-[(2S)-2-methylpyrrolidin-1-yl]-3-oxoprop-1-en-2-yl]carbamate (PubChem CID 130324063) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is methyl N-[3-[(2S)-2-methylpyrrolidin-1-yl]-3-oxoprop-1-en-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[(2S)-2-methylpyrrolidin-1-yl]-3-oxoprop-1-en-2-yl]carbamate
PubChem CID130324063
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Namemethyl N-[3-[(2S)-2-methylpyrrolidin-1-yl]-3-oxoprop-1-en-2-yl]carbamate
SMILESC=C(NC(=O)OC)C(=O)N1CCC[C@@H]1C
InChIInChI=1S/C10H16N2O3/c1-7-5-4-6-12(7)9(13)8(2)11-10(14)15-3/h7H,2,4-6H2,1,3H3,(H,11,14)/t7-/m0/s1
InChIKeyYCMICFVVJKCPEZ-ZETCQYMHSA-N
XLogP0.87
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[(2S)-2-methylpyrrolidin-1-yl]prop-2-en-1-one
CID 89291831
methyl N-[(2S)-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 145019420
ethyl 2-(2-methylpyrrolidin-1-yl)-2-oxoacetate
CID 60973596
2-methyl-N-prop-1-en-2-ylpiperidine-1-carboxamide
CID 108910296
N-methyl-1-[(2R)-2-methylpyrrolidin-1-yl]ethenamine
CID 166869708
methyl N-[1-cyclopentyl-2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 68574299
methyl N-[(1S)-1-amino-1-cyclopropyl-2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 137466787
N-(2-aminoethyl)-2-(2-methylpyrrolidin-1-yl)-2-oxoacetamide
CID 60973782
ethane;methyl formate;1-(2-methylpyrrolidin-1-yl)ethanone
CID 142572417
(2R)-1-but-1-en-2-yl-2-methylpyrrolidine
CID 134863512
2-(2-methoxyethoxy)-1-(2-methylpyrrolidin-1-yl)ethanone
CID 103709661
propan-2-yl 2-methylpyrrolidine-1-carboxylate
CID 58164988

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[(2S)-2-methylpyrrolidin-1-yl]-3-oxoprop-1-en-2-yl]carbamate?
The IUPAC name of methyl N-[3-[(2S)-2-methylpyrrolidin-1-yl]-3-oxoprop-1-en-2-yl]carbamate (CID 130324063) is methyl N-[3-[(2S)-2-methylpyrrolidin-1-yl]-3-oxoprop-1-en-2-yl]carbamate.
What is the SMILES notation for methyl N-[3-[(2S)-2-methylpyrrolidin-1-yl]-3-oxoprop-1-en-2-yl]carbamate?
The canonical SMILES for methyl N-[3-[(2S)-2-methylpyrrolidin-1-yl]-3-oxoprop-1-en-2-yl]carbamate is C=C(NC(=O)OC)C(=O)N1CCC[C@@H]1C.
What is the InChIKey of methyl N-[3-[(2S)-2-methylpyrrolidin-1-yl]-3-oxoprop-1-en-2-yl]carbamate?
The InChIKey is YCMICFVVJKCPEZ-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H16N2O3/c1-7-5-4-6-12(7)9(13)8(2)11-10(14)15-3/h7H,2,4-6H2,1,3H3,(H,11,14)/t7-/m0/s1.
What are the key properties of methyl N-[3-[(2S)-2-methylpyrrolidin-1-yl]-3-oxoprop-1-en-2-yl]carbamate?
methyl N-[3-[(2S)-2-methylpyrrolidin-1-yl]-3-oxoprop-1-en-2-yl]carbamate has a molecular weight of 212.25 g/mol, XLogP of 0.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[(2S)-2-methylpyrrolidin-1-yl]-3-oxoprop-1-en-2-yl]carbamate is sourced from PubChem (CID 130324063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).