(3R,4R)-4-cyclopropyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-3-carboxylic acid

C17H21NO3S — CID 120979073

IUPAC(3R,4R)-4-cyclopropyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(C(=O)c2cc3c(s2)CCCC3)C[C@@H]1C1CC1
InChIInChI=1S/C17H21NO3S/c19-16(15-7-11-3-1-2-4-14(11)22-15)18-8-12(10-5-6-10)13(9-18)17(20)21/h7,10,12-13H,1-6,8-9H2,(H,20,21)/t12-,13+/m1/s1
InChIKeyAYVNRTWVLDEXKW-OLZOCXBDSA-N
MW319.43 g/mol
LogP2.81
Rot. Bonds3

About (3R,4R)-4-cyclopropyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-3-carboxylic acid

(3R,4R)-4-cyclopropyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 120979073) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is (3R,4R)-4-cyclopropyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-cyclopropyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID120979073
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC Name(3R,4R)-4-cyclopropyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(C(=O)c2cc3c(s2)CCCC3)C[C@@H]1C1CC1
InChIInChI=1S/C17H21NO3S/c19-16(15-7-11-3-1-2-4-14(11)22-15)18-8-12(10-5-6-10)13(9-18)17(20)21/h7,10,12-13H,1-6,8-9H2,(H,20,21)/t12-,13+/m1/s1
InChIKeyAYVNRTWVLDEXKW-OLZOCXBDSA-N
XLogP2.81
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R,4R)-4-cyclopropyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

(2,6-dimethylmorpholin-4-yl)-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)methanone
CID 25236977
4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl-(3-methylpyrrolidin-1-yl)methanone
CID 86877317
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone
CID 2315040
[(3aS,9aS,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone
CID 124743879
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone
CID 66211793
(2R,3R)-1-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)-2-methylpiperidine-3-carboxylic acid
CID 122114768
(3R,4R)-4-cyclopropyl-1-(4-ethyl-5-propylthiophene-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 120978774
(4-aminopiperidin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 43556243
[(3R)-3-aminopyrrolidin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
CID 81469860
6-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175427
1-[4-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone
CID 154852601
(4-aminopiperidin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride
CID 119376648

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-cyclopropyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-cyclopropyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-3-carboxylic acid (CID 120979073) is (3R,4R)-4-cyclopropyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-cyclopropyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-cyclopropyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@H]1CN(C(=O)c2cc3c(s2)CCCC3)C[C@@H]1C1CC1.
What is the InChIKey of (3R,4R)-4-cyclopropyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is AYVNRTWVLDEXKW-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H21NO3S/c19-16(15-7-11-3-1-2-4-14(11)22-15)18-8-12(10-5-6-10)13(9-18)17(20)21/h7,10,12-13H,1-6,8-9H2,(H,20,21)/t12-,13+/m1/s1.
What are the key properties of (3R,4R)-4-cyclopropyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-3-carboxylic acid?
(3R,4R)-4-cyclopropyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 319.43 g/mol, XLogP of 2.81, 3 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-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120979073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).