(3S,4S)-1-[[(1R,2S)-1-methyl-2-phenylcyclopropyl]methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C18H21F3N2O3 — CID 122015394

IUPAC(3S,4S)-1-[[(1R,2S)-1-methyl-2-phenylcyclopropyl]methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESC[C@@]1(CNC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)C[C@H]1c1ccccc1
InChIInChI=1S/C18H21F3N2O3/c1-17(7-13(17)11-5-3-2-4-6-11)10-22-16(26)23-8-12(15(24)25)14(9-23)18(19,20)21/h2-6,12-14H,7-10H2,1H3,(H,22,26)(H,24,25)/t12-,13+,14-,17+/m1/s1
InChIKeyVNLKAKVBMXAAOL-OEUWWYETSA-N
MW370.37 g/mol
LogP3.08
Rot. Bonds4

About (3S,4S)-1-[[(1R,2S)-1-methyl-2-phenylcyclopropyl]methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[[(1R,2S)-1-methyl-2-phenylcyclopropyl]methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122015394) has the molecular formula C18H21F3N2O3 and a molecular weight of 370.37 g/mol. Its IUPAC name is (3S,4S)-1-[[(1R,2S)-1-methyl-2-phenylcyclopropyl]methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[[(1R,2S)-1-methyl-2-phenylcyclopropyl]methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122015394
Molecular FormulaC18H21F3N2O3
Molecular Weight370.37 g/mol
Exact Mass370.15
IUPAC Name(3S,4S)-1-[[(1R,2S)-1-methyl-2-phenylcyclopropyl]methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESC[C@@]1(CNC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)C[C@H]1c1ccccc1
InChIInChI=1S/C18H21F3N2O3/c1-17(7-13(17)11-5-3-2-4-6-11)10-22-16(26)23-8-12(15(24)25)14(9-23)18(19,20)21/h2-6,12-14H,7-10H2,1H3,(H,22,26)(H,24,25)/t12-,13+,14-,17+/m1/s1
InChIKeyVNLKAKVBMXAAOL-OEUWWYETSA-N
XLogP3.08
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3S,4S)-1-[[(1R,2S)-1-methyl-2-phenylcyclopropyl]methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-methyl-1-[[(1R,2S)-1-methyl-2-phenylcyclopropyl]methylcarbamoyl]piperidine-3-carboxylic acid
CID 122123957
(3S,4S)-1-[(1-ethylcyclopentyl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122006668
3-methyl-1-[[(1R,2S)-1-methyl-2-phenylcyclopropyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122015395
(3S,4S)-1-[(4-carboxyphenyl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122019898
(3S,4S)-1-[[4-(methylsulfanylmethyl)phenyl]methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122014110
(3S,4S)-1-[(4-methyl-6,7-dihydrothieno[3,2-c]pyran-4-yl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122014803
2-[methyl-[[4-[[(1R,2S)-1-methyl-2-phenylcyclopropyl]methylcarbamoyl]morpholin-2-yl]methyl]amino]acetic acid
CID 122015392
(3S,4S)-1-[(2-ethoxy-2-phenylethyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122012075
(3S,4S)-1-[(2-fluorophenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122073608
(3S,4S)-1-(naphthalen-1-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122073552
(3S,4S)-1-(3-phenylbutan-2-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122004867
(3S,4S)-1-(2-benzylsulfinylethylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122002692

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[[(1R,2S)-1-methyl-2-phenylcyclopropyl]methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[[(1R,2S)-1-methyl-2-phenylcyclopropyl]methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122015394) is (3S,4S)-1-[[(1R,2S)-1-methyl-2-phenylcyclopropyl]methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[[(1R,2S)-1-methyl-2-phenylcyclopropyl]methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[[(1R,2S)-1-methyl-2-phenylcyclopropyl]methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is C[C@@]1(CNC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)C[C@H]1c1ccccc1.
What is the InChIKey of (3S,4S)-1-[[(1R,2S)-1-methyl-2-phenylcyclopropyl]methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is VNLKAKVBMXAAOL-OEUWWYETSA-N. The full InChI is InChI=1S/C18H21F3N2O3/c1-17(7-13(17)11-5-3-2-4-6-11)10-22-16(26)23-8-12(15(24)25)14(9-23)18(19,20)21/h2-6,12-14H,7-10H2,1H3,(H,22,26)(H,24,25)/t12-,13+,14-,17+/m1/s1.
What are the key properties of (3S,4S)-1-[[(1R,2S)-1-methyl-2-phenylcyclopropyl]methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[[(1R,2S)-1-methyl-2-phenylcyclopropyl]methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 370.37 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[[(1R,2S)-1-methyl-2-phenylcyclopropyl]methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122015394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).