(3S,4S)-1-[2-(cycloheptylamino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C15H23F3N2O3 — CID 120954298

IUPAC(3S,4S)-1-[2-(cycloheptylamino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(CN1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1)NC1CCCCCC1
InChIInChI=1S/C15H23F3N2O3/c16-15(17,18)12-8-20(7-11(12)14(22)23)9-13(21)19-10-5-3-1-2-4-6-10/h10-12H,1-9H2,(H,19,21)(H,22,23)/t11-,12-/m1/s1
InChIKeyUYRSMHSIWKREJH-VXGBXAGGSA-N
MW336.35 g/mol
LogP2.02
Rot. Bonds4

About (3S,4S)-1-[2-(cycloheptylamino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[2-(cycloheptylamino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120954298) has the molecular formula C15H23F3N2O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is (3S,4S)-1-[2-(cycloheptylamino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[2-(cycloheptylamino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120954298
Molecular FormulaC15H23F3N2O3
Molecular Weight336.35 g/mol
Exact Mass336.17
IUPAC Name(3S,4S)-1-[2-(cycloheptylamino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(CN1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1)NC1CCCCCC1
InChIInChI=1S/C15H23F3N2O3/c16-15(17,18)12-8-20(7-11(12)14(22)23)9-13(21)19-10-5-3-1-2-4-6-10/h10-12H,1-9H2,(H,19,21)(H,22,23)/t11-,12-/m1/s1
InChIKeyUYRSMHSIWKREJH-VXGBXAGGSA-N
XLogP2.02
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-(cycloheptylamino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[2-(cycloheptylamino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120954298) is (3S,4S)-1-[2-(cycloheptylamino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[2-(cycloheptylamino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[2-(cycloheptylamino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(CN1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1)NC1CCCCCC1.
What is the InChIKey of (3S,4S)-1-[2-(cycloheptylamino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is UYRSMHSIWKREJH-VXGBXAGGSA-N. The full InChI is InChI=1S/C15H23F3N2O3/c16-15(17,18)12-8-20(7-11(12)14(22)23)9-13(21)19-10-5-3-1-2-4-6-10/h10-12H,1-9H2,(H,19,21)(H,22,23)/t11-,12-/m1/s1.
What are the key properties of (3S,4S)-1-[2-(cycloheptylamino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[2-(cycloheptylamino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 336.35 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-(cycloheptylamino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120954298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).