(2S,3S)-4-(3-fluoro-4-pyrrolidin-3-ylphenyl)-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid

C18H24FN5O2 — CID 118506024

IUPAC(2S,3S)-4-(3-fluoro-4-pyrrolidin-3-ylphenyl)-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid
SMILESCC(C)[C@H](C(=O)O)[C@H](Cc1ccc(C2CCNC2)c(F)c1)c1nn[nH]n1
InChIInChI=1S/C18H24FN5O2/c1-10(2)16(18(25)26)14(17-21-23-24-22-17)7-11-3-4-13(15(19)8-11)12-5-6-20-9-12/h3-4,8,10,12,14,16,20H,5-7,9H2,1-2H3,(H,25,26)(H,21,22,23,24)/t12?,14-,16-/m0/s1
InChIKeyNPHPYEWNISXJPZ-DBQWNMKUSA-N
MW361.42 g/mol
LogP2.10
Rot. Bonds7

About (2S,3S)-4-(3-fluoro-4-pyrrolidin-3-ylphenyl)-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid

(2S,3S)-4-(3-fluoro-4-pyrrolidin-3-ylphenyl)-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid (PubChem CID 118506024) has the molecular formula C18H24FN5O2 and a molecular weight of 361.42 g/mol. Its IUPAC name is (2S,3S)-4-(3-fluoro-4-pyrrolidin-3-ylphenyl)-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid.

Molecular Properties

Compound Name(2S,3S)-4-(3-fluoro-4-pyrrolidin-3-ylphenyl)-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid
PubChem CID118506024
Molecular FormulaC18H24FN5O2
Molecular Weight361.42 g/mol
Exact Mass361.19
IUPAC Name(2S,3S)-4-(3-fluoro-4-pyrrolidin-3-ylphenyl)-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid
SMILESCC(C)[C@H](C(=O)O)[C@H](Cc1ccc(C2CCNC2)c(F)c1)c1nn[nH]n1
InChIInChI=1S/C18H24FN5O2/c1-10(2)16(18(25)26)14(17-21-23-24-22-17)7-11-3-4-13(15(19)8-11)12-5-6-20-9-12/h3-4,8,10,12,14,16,20H,5-7,9H2,1-2H3,(H,25,26)(H,21,22,23,24)/t12?,14-,16-/m0/s1
InChIKeyNPHPYEWNISXJPZ-DBQWNMKUSA-N
XLogP2.10
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S,3S)-4-(3-fluoro-4-pyrrolidin-3-ylphenyl)-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-4-(3-fluoro-4-pyrrolidin-3-ylphenyl)-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid?
The IUPAC name of (2S,3S)-4-(3-fluoro-4-pyrrolidin-3-ylphenyl)-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid (CID 118506024) is (2S,3S)-4-(3-fluoro-4-pyrrolidin-3-ylphenyl)-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid.
What is the SMILES notation for (2S,3S)-4-(3-fluoro-4-pyrrolidin-3-ylphenyl)-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid?
The canonical SMILES for (2S,3S)-4-(3-fluoro-4-pyrrolidin-3-ylphenyl)-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid is CC(C)[C@H](C(=O)O)[C@H](Cc1ccc(C2CCNC2)c(F)c1)c1nn[nH]n1.
What is the InChIKey of (2S,3S)-4-(3-fluoro-4-pyrrolidin-3-ylphenyl)-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid?
The InChIKey is NPHPYEWNISXJPZ-DBQWNMKUSA-N. The full InChI is InChI=1S/C18H24FN5O2/c1-10(2)16(18(25)26)14(17-21-23-24-22-17)7-11-3-4-13(15(19)8-11)12-5-6-20-9-12/h3-4,8,10,12,14,16,20H,5-7,9H2,1-2H3,(H,25,26)(H,21,22,23,24)/t12?,14-,16-/m0/s1.
What are the key properties of (2S,3S)-4-(3-fluoro-4-pyrrolidin-3-ylphenyl)-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid?
(2S,3S)-4-(3-fluoro-4-pyrrolidin-3-ylphenyl)-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid has a molecular weight of 361.42 g/mol, XLogP of 2.10, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-4-(3-fluoro-4-pyrrolidin-3-ylphenyl)-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid is sourced from PubChem (CID 118506024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).