(3R,4R)-4-cyclopropyl-1-(3-ethyl-4-methylpentanoyl)pyrrolidine-3-carboxylic acid

C16H27NO3 — CID 120979546

IUPAC(3R,4R)-4-cyclopropyl-1-(3-ethyl-4-methylpentanoyl)pyrrolidine-3-carboxylic acid
SMILESCCC(CC(=O)N1C[C@H](C(=O)O)[C@@H](C2CC2)C1)C(C)C
InChIInChI=1S/C16H27NO3/c1-4-11(10(2)3)7-15(18)17-8-13(12-5-6-12)14(9-17)16(19)20/h10-14H,4-9H2,1-3H3,(H,19,20)/t11?,13-,14+/m1/s1
InChIKeyIFDDVMCSCKMVRG-WLPIGLKUSA-N
MW281.40 g/mol
LogP2.63
Rot. Bonds6

About (3R,4R)-4-cyclopropyl-1-(3-ethyl-4-methylpentanoyl)pyrrolidine-3-carboxylic acid

(3R,4R)-4-cyclopropyl-1-(3-ethyl-4-methylpentanoyl)pyrrolidine-3-carboxylic acid (PubChem CID 120979546) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is (3R,4R)-4-cyclopropyl-1-(3-ethyl-4-methylpentanoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-cyclopropyl-1-(3-ethyl-4-methylpentanoyl)pyrrolidine-3-carboxylic acid
PubChem CID120979546
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name(3R,4R)-4-cyclopropyl-1-(3-ethyl-4-methylpentanoyl)pyrrolidine-3-carboxylic acid
SMILESCCC(CC(=O)N1C[C@H](C(=O)O)[C@@H](C2CC2)C1)C(C)C
InChIInChI=1S/C16H27NO3/c1-4-11(10(2)3)7-15(18)17-8-13(12-5-6-12)14(9-17)16(19)20/h10-14H,4-9H2,1-3H3,(H,19,20)/t11?,13-,14+/m1/s1
InChIKeyIFDDVMCSCKMVRG-WLPIGLKUSA-N
XLogP2.63
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R,4R)-4-cyclopropyl-1-(2-ethylsulfanyl-3-methylbutanoyl)pyrrolidine-3-carboxylic acid
CID 120978673
(3R,4R)-4-cyclopropyl-1-pentanoylpyrrolidine-3-carboxylic acid
CID 120978564
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-ethyl-4-methylpentan-1-one;hydrochloride
CID 120658559
(3R,4R)-4-cyclopropyl-1-(3-methylsulfanylpropanoyl)pyrrolidine-3-carboxylic acid
CID 120979773
(3R,4R)-4-cyclopropyl-1-(2,2-dimethylbutanoyl)pyrrolidine-3-carboxylic acid
CID 120979600
(3R,4R)-1-(2-butylsulfanylpropanoyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120979823
(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-(1,4-dithian-2-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 120978307
(3R,4R)-4-cyclopropyl-1-[1-(2-methylpropyl)cyclobutanecarbonyl]pyrrolidine-3-carboxylic acid
CID 120978017
(3R,4R)-4-cyclohexyl-1-[ethyl(methyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 138052053
(3R,4R)-4-cyclopropyl-1-[2-(4-propoxyphenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 120979396

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-cyclopropyl-1-(3-ethyl-4-methylpentanoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-cyclopropyl-1-(3-ethyl-4-methylpentanoyl)pyrrolidine-3-carboxylic acid (CID 120979546) is (3R,4R)-4-cyclopropyl-1-(3-ethyl-4-methylpentanoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-cyclopropyl-1-(3-ethyl-4-methylpentanoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-cyclopropyl-1-(3-ethyl-4-methylpentanoyl)pyrrolidine-3-carboxylic acid is CCC(CC(=O)N1C[C@H](C(=O)O)[C@@H](C2CC2)C1)C(C)C.
What is the InChIKey of (3R,4R)-4-cyclopropyl-1-(3-ethyl-4-methylpentanoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is IFDDVMCSCKMVRG-WLPIGLKUSA-N. The full InChI is InChI=1S/C16H27NO3/c1-4-11(10(2)3)7-15(18)17-8-13(12-5-6-12)14(9-17)16(19)20/h10-14H,4-9H2,1-3H3,(H,19,20)/t11?,13-,14+/m1/s1.
What are the key properties of (3R,4R)-4-cyclopropyl-1-(3-ethyl-4-methylpentanoyl)pyrrolidine-3-carboxylic acid?
(3R,4R)-4-cyclopropyl-1-(3-ethyl-4-methylpentanoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 281.40 g/mol, XLogP of 2.63, 6 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-(3-ethyl-4-methylpentanoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120979546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).