(2S)-2-(1-ethylcycloprop-2-en-1-yl)-2-[(4R)-2-oxo-4-propylpyrrolidin-1-yl]acetic acid

C14H21NO3 — CID 134580634

IUPAC(2S)-2-(1-ethylcycloprop-2-en-1-yl)-2-[(4R)-2-oxo-4-propylpyrrolidin-1-yl]acetic acid
SMILESCCC[C@@H]1CC(=O)N([C@H](C(=O)O)C2(CC)C=C2)C1
InChIInChI=1S/C14H21NO3/c1-3-5-10-8-11(16)15(9-10)12(13(17)18)14(4-2)6-7-14/h6-7,10,12H,3-5,8-9H2,1-2H3,(H,17,18)/t10-,12-/m1/s1
InChIKeySOKGIZHTFAQCRR-ZYHUDNBSSA-N
MW251.33 g/mol
LogP2.05
Rot. Bonds6

About (2S)-2-(1-ethylcycloprop-2-en-1-yl)-2-[(4R)-2-oxo-4-propylpyrrolidin-1-yl]acetic acid

(2S)-2-(1-ethylcycloprop-2-en-1-yl)-2-[(4R)-2-oxo-4-propylpyrrolidin-1-yl]acetic acid (PubChem CID 134580634) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is (2S)-2-(1-ethylcycloprop-2-en-1-yl)-2-[(4R)-2-oxo-4-propylpyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-(1-ethylcycloprop-2-en-1-yl)-2-[(4R)-2-oxo-4-propylpyrrolidin-1-yl]acetic acid
PubChem CID134580634
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name(2S)-2-(1-ethylcycloprop-2-en-1-yl)-2-[(4R)-2-oxo-4-propylpyrrolidin-1-yl]acetic acid
SMILESCCC[C@@H]1CC(=O)N([C@H](C(=O)O)C2(CC)C=C2)C1
InChIInChI=1S/C14H21NO3/c1-3-5-10-8-11(16)15(9-10)12(13(17)18)14(4-2)6-7-14/h6-7,10,12H,3-5,8-9H2,1-2H3,(H,17,18)/t10-,12-/m1/s1
InChIKeySOKGIZHTFAQCRR-ZYHUDNBSSA-N
XLogP2.05
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (2S)-2-(1-ethylcycloprop-2-en-1-yl)-2-[(4R)-2-oxo-4-propylpyrrolidin-1-yl]acetic acid?
The IUPAC name of (2S)-2-(1-ethylcycloprop-2-en-1-yl)-2-[(4R)-2-oxo-4-propylpyrrolidin-1-yl]acetic acid (CID 134580634) is (2S)-2-(1-ethylcycloprop-2-en-1-yl)-2-[(4R)-2-oxo-4-propylpyrrolidin-1-yl]acetic acid.
What is the SMILES notation for (2S)-2-(1-ethylcycloprop-2-en-1-yl)-2-[(4R)-2-oxo-4-propylpyrrolidin-1-yl]acetic acid?
The canonical SMILES for (2S)-2-(1-ethylcycloprop-2-en-1-yl)-2-[(4R)-2-oxo-4-propylpyrrolidin-1-yl]acetic acid is CCC[C@@H]1CC(=O)N([C@H](C(=O)O)C2(CC)C=C2)C1.
What is the InChIKey of (2S)-2-(1-ethylcycloprop-2-en-1-yl)-2-[(4R)-2-oxo-4-propylpyrrolidin-1-yl]acetic acid?
The InChIKey is SOKGIZHTFAQCRR-ZYHUDNBSSA-N. The full InChI is InChI=1S/C14H21NO3/c1-3-5-10-8-11(16)15(9-10)12(13(17)18)14(4-2)6-7-14/h6-7,10,12H,3-5,8-9H2,1-2H3,(H,17,18)/t10-,12-/m1/s1.
What are the key properties of (2S)-2-(1-ethylcycloprop-2-en-1-yl)-2-[(4R)-2-oxo-4-propylpyrrolidin-1-yl]acetic acid?
(2S)-2-(1-ethylcycloprop-2-en-1-yl)-2-[(4R)-2-oxo-4-propylpyrrolidin-1-yl]acetic acid has a molecular weight of 251.33 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-ethylcycloprop-2-en-1-yl)-2-[(4R)-2-oxo-4-propylpyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 134580634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).