(Z)-1-[(2S)-1-methylpyrrolidin-2-yl]-3-(propan-2-ylamino)but-2-en-1-one

C12H22N2O — CID 10965789

IUPAC(Z)-1-[(2S)-1-methylpyrrolidin-2-yl]-3-(propan-2-ylamino)but-2-en-1-one
SMILESC/C(=C/C(=O)[C@@H]1CCCN1C)NC(C)C
InChIInChI=1S/C12H22N2O/c1-9(2)13-10(3)8-12(15)11-6-5-7-14(11)4/h8-9,11,13H,5-7H2,1-4H3/b10-8-/t11-/m0/s1
InChIKeyJZTUHVWBCYUKOT-IEHMKBBKSA-N
MW210.32 g/mol
LogP1.55
Rot. Bonds4

About (Z)-1-[(2S)-1-methylpyrrolidin-2-yl]-3-(propan-2-ylamino)but-2-en-1-one

(Z)-1-[(2S)-1-methylpyrrolidin-2-yl]-3-(propan-2-ylamino)but-2-en-1-one (PubChem CID 10965789) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is (Z)-1-[(2S)-1-methylpyrrolidin-2-yl]-3-(propan-2-ylamino)but-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-[(2S)-1-methylpyrrolidin-2-yl]-3-(propan-2-ylamino)but-2-en-1-one
PubChem CID10965789
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC Name(Z)-1-[(2S)-1-methylpyrrolidin-2-yl]-3-(propan-2-ylamino)but-2-en-1-one
SMILESC/C(=C/C(=O)[C@@H]1CCCN1C)NC(C)C
InChIInChI=1S/C12H22N2O/c1-9(2)13-10(3)8-12(15)11-6-5-7-14(11)4/h8-9,11,13H,5-7H2,1-4H3/b10-8-/t11-/m0/s1
InChIKeyJZTUHVWBCYUKOT-IEHMKBBKSA-N
XLogP1.55
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 51.55
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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Frequently Asked Questions

What is the IUPAC name of (Z)-1-[(2S)-1-methylpyrrolidin-2-yl]-3-(propan-2-ylamino)but-2-en-1-one?
The IUPAC name of (Z)-1-[(2S)-1-methylpyrrolidin-2-yl]-3-(propan-2-ylamino)but-2-en-1-one (CID 10965789) is (Z)-1-[(2S)-1-methylpyrrolidin-2-yl]-3-(propan-2-ylamino)but-2-en-1-one.
What is the SMILES notation for (Z)-1-[(2S)-1-methylpyrrolidin-2-yl]-3-(propan-2-ylamino)but-2-en-1-one?
The canonical SMILES for (Z)-1-[(2S)-1-methylpyrrolidin-2-yl]-3-(propan-2-ylamino)but-2-en-1-one is C/C(=C/C(=O)[C@@H]1CCCN1C)NC(C)C.
What is the InChIKey of (Z)-1-[(2S)-1-methylpyrrolidin-2-yl]-3-(propan-2-ylamino)but-2-en-1-one?
The InChIKey is JZTUHVWBCYUKOT-IEHMKBBKSA-N. The full InChI is InChI=1S/C12H22N2O/c1-9(2)13-10(3)8-12(15)11-6-5-7-14(11)4/h8-9,11,13H,5-7H2,1-4H3/b10-8-/t11-/m0/s1.
What are the key properties of (Z)-1-[(2S)-1-methylpyrrolidin-2-yl]-3-(propan-2-ylamino)but-2-en-1-one?
(Z)-1-[(2S)-1-methylpyrrolidin-2-yl]-3-(propan-2-ylamino)but-2-en-1-one has a molecular weight of 210.32 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[(2S)-1-methylpyrrolidin-2-yl]-3-(propan-2-ylamino)but-2-en-1-one is sourced from PubChem (CID 10965789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).