1-[(3R)-3-aminopyrrolidin-1-yl]prop-2-en-1-one

C7H12N2O — CID 94339940

IUPAC1-[(3R)-3-aminopyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](N)C1
InChIInChI=1S/C7H12N2O/c1-2-7(10)9-4-3-6(8)5-9/h2,6H,1,3-5,8H2/t6-/m1/s1
InChIKeyOPWHWMMDPHCXTF-ZCFIWIBFSA-N
MW140.19 g/mol
LogP-0.27
Rot. Bonds1

About 1-[(3R)-3-aminopyrrolidin-1-yl]prop-2-en-1-one

1-[(3R)-3-aminopyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 94339940) has the molecular formula C7H12N2O and a molecular weight of 140.19 g/mol. Its IUPAC name is 1-[(3R)-3-aminopyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-aminopyrrolidin-1-yl]prop-2-en-1-one
PubChem CID94339940
Molecular FormulaC7H12N2O
Molecular Weight140.19 g/mol
Exact Mass140.09
IUPAC Name1-[(3R)-3-aminopyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](N)C1
InChIInChI=1S/C7H12N2O/c1-2-7(10)9-4-3-6(8)5-9/h2,6H,1,3-5,8H2/t6-/m1/s1
InChIKeyOPWHWMMDPHCXTF-ZCFIWIBFSA-N
XLogP-0.27
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.19
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1-[(3R)-3-aminopyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-aminopyrrolidin-1-yl]prop-2-en-1-one (CID 94339940) is 1-[(3R)-3-aminopyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-aminopyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-aminopyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@@H](N)C1.
What is the InChIKey of 1-[(3R)-3-aminopyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is OPWHWMMDPHCXTF-ZCFIWIBFSA-N. The full InChI is InChI=1S/C7H12N2O/c1-2-7(10)9-4-3-6(8)5-9/h2,6H,1,3-5,8H2/t6-/m1/s1.
What are the key properties of 1-[(3R)-3-aminopyrrolidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-aminopyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 140.19 g/mol, XLogP of -0.27, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-aminopyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 94339940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).