(3S,4S)-4-cyclopropyl-1-(3-methylbut-2-enoyl)pyrrolidine-3-carboxylic acid

C13H19NO3 — CID 72837574

IUPAC(3S,4S)-4-cyclopropyl-1-(3-methylbut-2-enoyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)=CC(=O)N1C[C@@H](C(=O)O)[C@H](C2CC2)C1
InChIInChI=1S/C13H19NO3/c1-8(2)5-12(15)14-6-10(9-3-4-9)11(7-14)13(16)17/h5,9-11H,3-4,6-7H2,1-2H3,(H,16,17)/t10-,11+/m0/s1
InChIKeyNRBVLDVFMSZVDW-WDEREUQCSA-N
MW237.30 g/mol
LogP1.52
Rot. Bonds3

About (3S,4S)-4-cyclopropyl-1-(3-methylbut-2-enoyl)pyrrolidine-3-carboxylic acid

(3S,4S)-4-cyclopropyl-1-(3-methylbut-2-enoyl)pyrrolidine-3-carboxylic acid (PubChem CID 72837574) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is (3S,4S)-4-cyclopropyl-1-(3-methylbut-2-enoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-cyclopropyl-1-(3-methylbut-2-enoyl)pyrrolidine-3-carboxylic acid
PubChem CID72837574
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name(3S,4S)-4-cyclopropyl-1-(3-methylbut-2-enoyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)=CC(=O)N1C[C@@H](C(=O)O)[C@H](C2CC2)C1
InChIInChI=1S/C13H19NO3/c1-8(2)5-12(15)14-6-10(9-3-4-9)11(7-14)13(16)17/h5,9-11H,3-4,6-7H2,1-2H3,(H,16,17)/t10-,11+/m0/s1
InChIKeyNRBVLDVFMSZVDW-WDEREUQCSA-N
XLogP1.52
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.52
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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Related Compounds

(3R,4R)-1-acetyl-3-cyclopentylpiperidine-4-carboxylic acid
CID 178194767
(3R,4R)-4-cyclopropyl-1-pentanoylpyrrolidine-3-carboxylic acid
CID 120978564
(3R,4R)-4-cyclopropyl-1-(2,2-dimethylbutanoyl)pyrrolidine-3-carboxylic acid
CID 120979600
1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-methylbut-2-en-1-one
CID 131124072
1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methylbut-2-en-1-one
CID 52520989
(3R,4R)-4-cyclopropyl-1-(3-methylsulfanylpropanoyl)pyrrolidine-3-carboxylic acid
CID 120979773
(3R,4R)-4-cyclopropyl-1-[(E)-2-methylbut-2-enyl]pyrrolidine-3-carboxylic acid
CID 133122603
(3R,4R)-1-(adamantane-2-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120980155
(3R,4R)-4-cyclopropyl-1-(3-ethyl-4-methylpentanoyl)pyrrolidine-3-carboxylic acid
CID 120979546
(3R,4R)-4-cyclopropyl-1-[2-[methyl(methylsulfonyl)amino]acetyl]pyrrolidine-3-carboxylic acid
CID 120978126
(3R,4R)-4-cyclopropyl-1-[5-(dimethylamino)-5-oxopentanoyl]pyrrolidine-3-carboxylic acid
CID 120980092
(3R,4R)-4-cyclopropyl-1-(2-methyl-2-phenylpropanoyl)pyrrolidine-3-carboxylic acid
CID 120979366

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-cyclopropyl-1-(3-methylbut-2-enoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-cyclopropyl-1-(3-methylbut-2-enoyl)pyrrolidine-3-carboxylic acid (CID 72837574) is (3S,4S)-4-cyclopropyl-1-(3-methylbut-2-enoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-cyclopropyl-1-(3-methylbut-2-enoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-cyclopropyl-1-(3-methylbut-2-enoyl)pyrrolidine-3-carboxylic acid is CC(C)=CC(=O)N1C[C@@H](C(=O)O)[C@H](C2CC2)C1.
What is the InChIKey of (3S,4S)-4-cyclopropyl-1-(3-methylbut-2-enoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is NRBVLDVFMSZVDW-WDEREUQCSA-N. The full InChI is InChI=1S/C13H19NO3/c1-8(2)5-12(15)14-6-10(9-3-4-9)11(7-14)13(16)17/h5,9-11H,3-4,6-7H2,1-2H3,(H,16,17)/t10-,11+/m0/s1.
What are the key properties of (3S,4S)-4-cyclopropyl-1-(3-methylbut-2-enoyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-4-cyclopropyl-1-(3-methylbut-2-enoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 237.30 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-cyclopropyl-1-(3-methylbut-2-enoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 72837574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).