(3R,4R)-4-cyclopropyl-1-(2,2-dimethylbutanoyl)pyrrolidine-3-carboxylic acid

C14H23NO3 — CID 120979600

IUPAC(3R,4R)-4-cyclopropyl-1-(2,2-dimethylbutanoyl)pyrrolidine-3-carboxylic acid
SMILESCCC(C)(C)C(=O)N1C[C@H](C(=O)O)[C@@H](C2CC2)C1
InChIInChI=1S/C14H23NO3/c1-4-14(2,3)13(18)15-7-10(9-5-6-9)11(8-15)12(16)17/h9-11H,4-8H2,1-3H3,(H,16,17)/t10-,11+/m1/s1
InChIKeyCGRSEIOMZKXZDR-MNOVXSKESA-N
MW253.34 g/mol
LogP1.99
Rot. Bonds4

About (3R,4R)-4-cyclopropyl-1-(2,2-dimethylbutanoyl)pyrrolidine-3-carboxylic acid

(3R,4R)-4-cyclopropyl-1-(2,2-dimethylbutanoyl)pyrrolidine-3-carboxylic acid (PubChem CID 120979600) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is (3R,4R)-4-cyclopropyl-1-(2,2-dimethylbutanoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-cyclopropyl-1-(2,2-dimethylbutanoyl)pyrrolidine-3-carboxylic acid
PubChem CID120979600
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name(3R,4R)-4-cyclopropyl-1-(2,2-dimethylbutanoyl)pyrrolidine-3-carboxylic acid
SMILESCCC(C)(C)C(=O)N1C[C@H](C(=O)O)[C@@H](C2CC2)C1
InChIInChI=1S/C14H23NO3/c1-4-14(2,3)13(18)15-7-10(9-5-6-9)11(8-15)12(16)17/h9-11H,4-8H2,1-3H3,(H,16,17)/t10-,11+/m1/s1
InChIKeyCGRSEIOMZKXZDR-MNOVXSKESA-N
XLogP1.99
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,4S)-1-(2,2-dimethylbutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951156
2,2-dimethyl-1-(3-methylazetidin-1-yl)butan-1-one
CID 127012089
(3R,4R)-4-cyclopropyl-1-[3-(2-methoxyphenyl)-2,2-dimethylpropanoyl]pyrrolidine-3-carboxylic acid
CID 120978075
(3R,4R)-4-cyclopropyl-1-(2-methyl-2-phenylpropanoyl)pyrrolidine-3-carboxylic acid
CID 120979366
(3R,4R)-4-cyclopropyl-1-pentanoylpyrrolidine-3-carboxylic acid
CID 120978564
(3R,4R)-4-cyclopropyl-1-[2-methyl-2-(4-methylphenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 120978070
1-(2,2-dimethylbutanoyl)-5-methylpiperidine-3-carboxylic acid
CID 122119761
(3R,4R)-4-cyclopropyl-1-[2-(3,4-diethoxyphenyl)-2-methylpropanoyl]pyrrolidine-3-carboxylic acid
CID 120979914
(3S,4S)-4-cyclopropyl-1-(3-methylbut-2-enoyl)pyrrolidine-3-carboxylic acid
CID 72837574
(3R,4R)-4-cyclopropyl-1-(3-ethyl-4-methylpentanoyl)pyrrolidine-3-carboxylic acid
CID 120979546
(3R,4R)-4-cyclopropyl-1-(3-methylsulfanylpropanoyl)pyrrolidine-3-carboxylic acid
CID 120979773
(3R,4R)-4-cyclopropyl-1-[2-(2,2-dimethylpropanoylamino)propanoyl]pyrrolidine-3-carboxylic acid
CID 120980132

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-cyclopropyl-1-(2,2-dimethylbutanoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-cyclopropyl-1-(2,2-dimethylbutanoyl)pyrrolidine-3-carboxylic acid (CID 120979600) is (3R,4R)-4-cyclopropyl-1-(2,2-dimethylbutanoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-cyclopropyl-1-(2,2-dimethylbutanoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-cyclopropyl-1-(2,2-dimethylbutanoyl)pyrrolidine-3-carboxylic acid is CCC(C)(C)C(=O)N1C[C@H](C(=O)O)[C@@H](C2CC2)C1.
What is the InChIKey of (3R,4R)-4-cyclopropyl-1-(2,2-dimethylbutanoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is CGRSEIOMZKXZDR-MNOVXSKESA-N. The full InChI is InChI=1S/C14H23NO3/c1-4-14(2,3)13(18)15-7-10(9-5-6-9)11(8-15)12(16)17/h9-11H,4-8H2,1-3H3,(H,16,17)/t10-,11+/m1/s1.
What are the key properties of (3R,4R)-4-cyclopropyl-1-(2,2-dimethylbutanoyl)pyrrolidine-3-carboxylic acid?
(3R,4R)-4-cyclopropyl-1-(2,2-dimethylbutanoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 253.34 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-cyclopropyl-1-(2,2-dimethylbutanoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120979600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).