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

C16H19F3N2O4 — CID 122075561

IUPAC(3S,4S)-1-[(3-propoxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCCOc1cccc(NC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)c1
InChIInChI=1S/C16H19F3N2O4/c1-2-6-25-11-5-3-4-10(7-11)20-15(24)21-8-12(14(22)23)13(9-21)16(17,18)19/h3-5,7,12-13H,2,6,8-9H2,1H3,(H,20,24)(H,22,23)/t12-,13-/m1/s1
InChIKeyKTPAZAMGTTXEJN-CHWSQXEVSA-N
MW360.33 g/mol
LogP3.20
Rot. Bonds5

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

(3S,4S)-1-[(3-propoxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122075561) has the molecular formula C16H19F3N2O4 and a molecular weight of 360.33 g/mol. Its IUPAC name is (3S,4S)-1-[(3-propoxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[(3-propoxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122075561
Molecular FormulaC16H19F3N2O4
Molecular Weight360.33 g/mol
Exact Mass360.13
IUPAC Name(3S,4S)-1-[(3-propoxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCCOc1cccc(NC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)c1
InChIInChI=1S/C16H19F3N2O4/c1-2-6-25-11-5-3-4-10(7-11)20-15(24)21-8-12(14(22)23)13(9-21)16(17,18)19/h3-5,7,12-13H,2,6,8-9H2,1H3,(H,20,24)(H,22,23)/t12-,13-/m1/s1
InChIKeyKTPAZAMGTTXEJN-CHWSQXEVSA-N
XLogP3.20
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.33
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-1-[[3-(2-methylprop-2-enoxy)phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122079046
(3S,4S)-1-[(3-prop-2-enoxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122077757
(3S,4S)-1-[(3-phenoxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122078048
(3S,4S)-1-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122090871
(3S,4S)-1-[(3-bromophenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122073434
(3S,4S)-1-[3-(3-methoxyphenoxy)propylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122003015
(3S,4S)-1-[(4-methyl-2-propoxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122076847
(3S,4S)-1-[[3-(difluoromethyl)phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122078746
3-hydroxy-N-(3-propoxyphenyl)piperidine-1-carboxamide
CID 47202480
(3S,4S)-1-[(3-chloro-4-ethylphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122093338
(3S,4S)-1-[(4-propan-2-yloxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122076386
(3S,4S)-1-[3-(propanoylamino)benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950477

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(3-propoxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[(3-propoxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122075561) is (3S,4S)-1-[(3-propoxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[(3-propoxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[(3-propoxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CCCOc1cccc(NC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)c1.
What is the InChIKey of (3S,4S)-1-[(3-propoxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is KTPAZAMGTTXEJN-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H19F3N2O4/c1-2-6-25-11-5-3-4-10(7-11)20-15(24)21-8-12(14(22)23)13(9-21)16(17,18)19/h3-5,7,12-13H,2,6,8-9H2,1H3,(H,20,24)(H,22,23)/t12-,13-/m1/s1.
What are the key properties of (3S,4S)-1-[(3-propoxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[(3-propoxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 360.33 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(3-propoxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122075561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).