(3S,4S)-1-[[3-(2-methylprop-2-enoxy)phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C17H19F3N2O4 — CID 122079046

IUPAC(3S,4S)-1-[[3-(2-methylprop-2-enoxy)phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESC=C(C)COc1cccc(NC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)c1
InChIInChI=1S/C17H19F3N2O4/c1-10(2)9-26-12-5-3-4-11(6-12)21-16(25)22-7-13(15(23)24)14(8-22)17(18,19)20/h3-6,13-14H,1,7-9H2,2H3,(H,21,25)(H,23,24)/t13-,14-/m1/s1
InChIKeyBXXNTLMIOMTTSN-ZIAGYGMSSA-N
MW372.34 g/mol
LogP3.37
Rot. Bonds5

About (3S,4S)-1-[[3-(2-methylprop-2-enoxy)phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[[3-(2-methylprop-2-enoxy)phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122079046) has the molecular formula C17H19F3N2O4 and a molecular weight of 372.34 g/mol. Its IUPAC name is (3S,4S)-1-[[3-(2-methylprop-2-enoxy)phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[[3-(2-methylprop-2-enoxy)phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122079046
Molecular FormulaC17H19F3N2O4
Molecular Weight372.34 g/mol
Exact Mass372.13
IUPAC Name(3S,4S)-1-[[3-(2-methylprop-2-enoxy)phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESC=C(C)COc1cccc(NC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)c1
InChIInChI=1S/C17H19F3N2O4/c1-10(2)9-26-12-5-3-4-11(6-12)21-16(25)22-7-13(15(23)24)14(8-22)17(18,19)20/h3-6,13-14H,1,7-9H2,2H3,(H,21,25)(H,23,24)/t13-,14-/m1/s1
InChIKeyBXXNTLMIOMTTSN-ZIAGYGMSSA-N
XLogP3.37
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.34
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3S,4S)-1-[(3-propoxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122075561
(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-(difluoromethyl)phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122078746
(1S,5R)-N-[3-(2-methylprop-2-enoxy)phenyl]-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide
CID 74239213
(3S,4S)-1-[3-(3-methoxyphenoxy)propylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122003015
(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-[(5-carbamoyl-6-methoxy-3-pyridinyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122086890
(3R)-N-[3-(2-methylprop-2-enoxy)phenyl]-3-(morpholin-4-ylmethyl)piperidine-1-carboxamide
CID 124567703

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[[3-(2-methylprop-2-enoxy)phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[[3-(2-methylprop-2-enoxy)phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122079046) is (3S,4S)-1-[[3-(2-methylprop-2-enoxy)phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[[3-(2-methylprop-2-enoxy)phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[[3-(2-methylprop-2-enoxy)phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is C=C(C)COc1cccc(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-(2-methylprop-2-enoxy)phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is BXXNTLMIOMTTSN-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H19F3N2O4/c1-10(2)9-26-12-5-3-4-11(6-12)21-16(25)22-7-13(15(23)24)14(8-22)17(18,19)20/h3-6,13-14H,1,7-9H2,2H3,(H,21,25)(H,23,24)/t13-,14-/m1/s1.
What are the key properties of (3S,4S)-1-[[3-(2-methylprop-2-enoxy)phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[[3-(2-methylprop-2-enoxy)phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 372.34 g/mol, XLogP of 3.37, 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-(2-methylprop-2-enoxy)phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122079046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).