(3S,4S)-1-[(4-methyl-2-propoxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C17H21F3N2O4 — CID 122076847

IUPAC(3S,4S)-1-[(4-methyl-2-propoxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCCOc1cc(C)ccc1NC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C17H21F3N2O4/c1-3-6-26-14-7-10(2)4-5-13(14)21-16(25)22-8-11(15(23)24)12(9-22)17(18,19)20/h4-5,7,11-12H,3,6,8-9H2,1-2H3,(H,21,25)(H,23,24)/t11-,12-/m1/s1
InChIKeyZFWDBKODPFDCJR-VXGBXAGGSA-N
MW374.36 g/mol
LogP3.51
Rot. Bonds5

About (3S,4S)-1-[(4-methyl-2-propoxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[(4-methyl-2-propoxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122076847) has the molecular formula C17H21F3N2O4 and a molecular weight of 374.36 g/mol. Its IUPAC name is (3S,4S)-1-[(4-methyl-2-propoxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[(4-methyl-2-propoxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122076847
Molecular FormulaC17H21F3N2O4
Molecular Weight374.36 g/mol
Exact Mass374.15
IUPAC Name(3S,4S)-1-[(4-methyl-2-propoxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCCOc1cc(C)ccc1NC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C17H21F3N2O4/c1-3-6-26-14-7-10(2)4-5-13(14)21-16(25)22-8-11(15(23)24)12(9-22)17(18,19)20/h4-5,7,11-12H,3,6,8-9H2,1-2H3,(H,21,25)(H,23,24)/t11-,12-/m1/s1
InChIKeyZFWDBKODPFDCJR-VXGBXAGGSA-N
XLogP3.51
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-1-[(3-propoxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122075561
2-[(4-methyl-2-propoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 60934556
(1S,6S)-6-[(4-methyl-2-propoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 94184908
(3S,4S)-1-[[2-(trifluoromethoxy)phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122075015
1-[(4-fluoro-2-propoxyphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102573
(3S,4S)-1-[(2,4-difluorophenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122073726
N-(4-methyl-2-propoxyphenyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide
CID 51085636
(3S,4S)-1-[(5-methoxycarbonyl-2,4-dimethylphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122091206
(3S,4S)-1-[(2-fluorophenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122073608
phenyl N-(4-methyl-2-propoxyphenyl)carbamate
CID 61216988
(3S,4S)-1-(naphthalen-1-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122073552
(3S,4S)-1-[(2,4-dimethyl-3-pyridinyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122093187

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(4-methyl-2-propoxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[(4-methyl-2-propoxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122076847) is (3S,4S)-1-[(4-methyl-2-propoxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[(4-methyl-2-propoxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[(4-methyl-2-propoxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CCCOc1cc(C)ccc1NC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-1-[(4-methyl-2-propoxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is ZFWDBKODPFDCJR-VXGBXAGGSA-N. The full InChI is InChI=1S/C17H21F3N2O4/c1-3-6-26-14-7-10(2)4-5-13(14)21-16(25)22-8-11(15(23)24)12(9-22)17(18,19)20/h4-5,7,11-12H,3,6,8-9H2,1-2H3,(H,21,25)(H,23,24)/t11-,12-/m1/s1.
What are the key properties of (3S,4S)-1-[(4-methyl-2-propoxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[(4-methyl-2-propoxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 374.36 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(4-methyl-2-propoxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122076847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).