(3R,4R)-4-cyclopropyl-1-[2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid

C17H21NO3S — CID 120978322

IUPAC(3R,4R)-4-cyclopropyl-1-[2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccsc1C1CC1C(=O)N1C[C@H](C(=O)O)[C@@H](C2CC2)C1
InChIInChI=1S/C17H21NO3S/c1-9-4-5-22-15(9)11-6-12(11)16(19)18-7-13(10-2-3-10)14(8-18)17(20)21/h4-5,10-14H,2-3,6-8H2,1H3,(H,20,21)/t11?,12?,13-,14+/m1/s1
InChIKeyYBOFCWLLIGONGF-PQAZSJQKSA-N
MW319.43 g/mol
LogP2.73
Rot. Bonds4

About (3R,4R)-4-cyclopropyl-1-[2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid

(3R,4R)-4-cyclopropyl-1-[2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 120978322) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is (3R,4R)-4-cyclopropyl-1-[2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-cyclopropyl-1-[2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid
PubChem CID120978322
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC Name(3R,4R)-4-cyclopropyl-1-[2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccsc1C1CC1C(=O)N1C[C@H](C(=O)O)[C@@H](C2CC2)C1
InChIInChI=1S/C17H21NO3S/c1-9-4-5-22-15(9)11-6-12(11)16(19)18-7-13(10-2-3-10)14(8-18)17(20)21/h4-5,10-14H,2-3,6-8H2,1H3,(H,20,21)/t11?,12?,13-,14+/m1/s1
InChIKeyYBOFCWLLIGONGF-PQAZSJQKSA-N
XLogP2.73
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4R)-4-cyclopropyl-1-[2-(3-methoxyphenyl)cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid
CID 120979232
2-[(2S)-4-[(1S,2R)-2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]morpholin-2-yl]acetic acid
CID 124698180
1-[(1S,2S)-2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]-4-phenylpiperidine-4-carboxylic acid
CID 124698267
2-[(1R,2S)-2-cyclopropylcyclopropyl]-3-methylthiophene
CID 59774094
2-(3-methylthiophen-2-yl)-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 81020585
(3S,4S)-4-cyclopropyl-1-[(1S,2R,4R)-6-oxobicyclo[2.2.1]heptane-2-carbonyl]pyrrolidine-3-carboxylic acid
CID 167862782
3-[[2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]amino]cyclopentane-1-carboxylic acid
CID 91660012
(3S)-3-hydroxy-1-[(1R,2R)-2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]pyrrolidine-3-carboxamide
CID 100623581
(3R,4R)-4-cyclopropyl-1-(4-methylthiophene-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 120978925
[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-[(1R,2R)-2-(3-methylthiophen-2-yl)cyclopropyl]methanone
CID 129423576
[(2S)-2-(5-methyl-1,3,4-oxadiazol-2-yl)morpholin-4-yl]-[(1R,2S)-2-(3-methylthiophen-2-yl)cyclopropyl]methanone
CID 129326445
(3R,4R)-4-cyclopropyl-1-(2-iodo-3-methylbenzoyl)pyrrolidine-3-carboxylic acid
CID 120979048

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-cyclopropyl-1-[2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-cyclopropyl-1-[2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid (CID 120978322) is (3R,4R)-4-cyclopropyl-1-[2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-cyclopropyl-1-[2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-cyclopropyl-1-[2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid is Cc1ccsc1C1CC1C(=O)N1C[C@H](C(=O)O)[C@@H](C2CC2)C1.
What is the InChIKey of (3R,4R)-4-cyclopropyl-1-[2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is YBOFCWLLIGONGF-PQAZSJQKSA-N. The full InChI is InChI=1S/C17H21NO3S/c1-9-4-5-22-15(9)11-6-12(11)16(19)18-7-13(10-2-3-10)14(8-18)17(20)21/h4-5,10-14H,2-3,6-8H2,1H3,(H,20,21)/t11?,12?,13-,14+/m1/s1.
What are the key properties of (3R,4R)-4-cyclopropyl-1-[2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid?
(3R,4R)-4-cyclopropyl-1-[2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 319.43 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-cyclopropyl-1-[2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120978322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).