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

C16H17F3N2O4 — CID 122077757

IUPAC(3S,4S)-1-[(3-prop-2-enoxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESC=CCOc1cccc(NC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)c1
InChIInChI=1S/C16H17F3N2O4/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/h2-5,7,12-13H,1,6,8-9H2,(H,20,24)(H,22,23)/t12-,13-/m1/s1
InChIKeyYGDQZKGZVHLXMX-CHWSQXEVSA-N
MW358.32 g/mol
LogP2.98
Rot. Bonds5

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

(3S,4S)-1-[(3-prop-2-enoxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122077757) has the molecular formula C16H17F3N2O4 and a molecular weight of 358.32 g/mol. Its IUPAC name is (3S,4S)-1-[(3-prop-2-enoxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[(3-prop-2-enoxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122077757
Molecular FormulaC16H17F3N2O4
Molecular Weight358.32 g/mol
Exact Mass358.11
IUPAC Name(3S,4S)-1-[(3-prop-2-enoxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESC=CCOc1cccc(NC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)c1
InChIInChI=1S/C16H17F3N2O4/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/h2-5,7,12-13H,1,6,8-9H2,(H,20,24)(H,22,23)/t12-,13-/m1/s1
InChIKeyYGDQZKGZVHLXMX-CHWSQXEVSA-N
XLogP2.98
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 52.98
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-(2-methylprop-2-enoxy)phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122079046
(3S,4S)-1-[(3-propoxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122075561
(3S,4S)-1-[(3-phenoxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122078048
(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
(3S,4S)-1-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122090871
(3S,4S)-1-[3-(3-methoxyphenoxy)propylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122003015
4-(3-chlorophenyl)-N-(3-prop-2-enoxyphenyl)piperazine-1-carboxamide
CID 60577938
(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
(3S,4S)-1-[2-(3-methoxyanilino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953774

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(3-prop-2-enoxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[(3-prop-2-enoxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122077757) is (3S,4S)-1-[(3-prop-2-enoxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[(3-prop-2-enoxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[(3-prop-2-enoxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is C=CCOc1cccc(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-prop-2-enoxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is YGDQZKGZVHLXMX-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H17F3N2O4/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/h2-5,7,12-13H,1,6,8-9H2,(H,20,24)(H,22,23)/t12-,13-/m1/s1.
What are the key properties of (3S,4S)-1-[(3-prop-2-enoxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[(3-prop-2-enoxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 358.32 g/mol, XLogP of 2.98, 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-prop-2-enoxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122077757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).