(3R,4R)-4-cyclopropyl-1-[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid

C17H18N2O3S2 — CID 120978752

IUPAC(3R,4R)-4-cyclopropyl-1-[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(C(=O)Cc2csc(-c3cccs3)n2)C[C@@H]1C1CC1
InChIInChI=1S/C17H18N2O3S2/c20-15(6-11-9-24-16(18-11)14-2-1-5-23-14)19-7-12(10-3-4-10)13(8-19)17(21)22/h1-2,5,9-10,12-13H,3-4,6-8H2,(H,21,22)/t12-,13+/m1/s1
InChIKeyFVYTWLSCBPAQIM-OLZOCXBDSA-N
MW362.48 g/mol
LogP2.98
Rot. Bonds5

About (3R,4R)-4-cyclopropyl-1-[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid

(3R,4R)-4-cyclopropyl-1-[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid (PubChem CID 120978752) has the molecular formula C17H18N2O3S2 and a molecular weight of 362.48 g/mol. Its IUPAC name is (3R,4R)-4-cyclopropyl-1-[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-cyclopropyl-1-[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid
PubChem CID120978752
Molecular FormulaC17H18N2O3S2
Molecular Weight362.48 g/mol
Exact Mass362.08
IUPAC Name(3R,4R)-4-cyclopropyl-1-[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(C(=O)Cc2csc(-c3cccs3)n2)C[C@@H]1C1CC1
InChIInChI=1S/C17H18N2O3S2/c20-15(6-11-9-24-16(18-11)14-2-1-5-23-14)19-7-12(10-3-4-10)13(8-19)17(21)22/h1-2,5,9-10,12-13H,3-4,6-8H2,(H,21,22)/t12-,13+/m1/s1
InChIKeyFVYTWLSCBPAQIM-OLZOCXBDSA-N
XLogP2.98
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4R)-1-[2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120978191
1-(3,4-dihydroxypyrrolidin-1-yl)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone
CID 106672042
(3R,4R)-4-cyclopropyl-1-[2-(2-ethyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 120978523
2-[1-[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]azetidin-3-yl]acetic acid
CID 64603163
(3R,4R)-4-cyclopropyl-1-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoyl]pyrrolidine-3-carboxylic acid
CID 120979306
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone
CID 119412834
6-methyl-1-[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]piperidine-3-carboxylic acid
CID 122083559
1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone
CID 62372363
1-(3-methylpiperazin-1-yl)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone
CID 119580121
1-(3-methylpiperazin-1-yl)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone;dihydrochloride
CID 119580120
1-[3-(oxolan-3-ylamino)azetidin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone
CID 167760710
1-[(2S)-2-ethylmorpholin-4-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone
CID 38000464

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-cyclopropyl-1-[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-cyclopropyl-1-[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid (CID 120978752) is (3R,4R)-4-cyclopropyl-1-[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-cyclopropyl-1-[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-cyclopropyl-1-[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid is O=C(O)[C@H]1CN(C(=O)Cc2csc(-c3cccs3)n2)C[C@@H]1C1CC1.
What is the InChIKey of (3R,4R)-4-cyclopropyl-1-[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid?
The InChIKey is FVYTWLSCBPAQIM-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H18N2O3S2/c20-15(6-11-9-24-16(18-11)14-2-1-5-23-14)19-7-12(10-3-4-10)13(8-19)17(21)22/h1-2,5,9-10,12-13H,3-4,6-8H2,(H,21,22)/t12-,13+/m1/s1.
What are the key properties of (3R,4R)-4-cyclopropyl-1-[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid?
(3R,4R)-4-cyclopropyl-1-[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid has a molecular weight of 362.48 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-cyclopropyl-1-[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120978752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).