(3S)-3-[methyl-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]amino]pyrrolidine-1-carboxylic acid

C24H32N2O3 — CID 67328116

IUPAC(3S)-3-[methyl-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]amino]pyrrolidine-1-carboxylic acid
SMILESCC(C)c1ccc(OCCc2ccc(CN(C)[C@H]3CCN(C(=O)O)C3)cc2)cc1
InChIInChI=1S/C24H32N2O3/c1-18(2)21-8-10-23(11-9-21)29-15-13-19-4-6-20(7-5-19)16-25(3)22-12-14-26(17-22)24(27)28/h4-11,18,22H,12-17H2,1-3H3,(H,27,28)/t22-/m0/s1
InChIKeySKXYCNWBYBZXCU-QFIPXVFZSA-N
MW396.53 g/mol
LogP4.62
Rot. Bonds8

About (3S)-3-[methyl-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]amino]pyrrolidine-1-carboxylic acid

(3S)-3-[methyl-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]amino]pyrrolidine-1-carboxylic acid (PubChem CID 67328116) has the molecular formula C24H32N2O3 and a molecular weight of 396.53 g/mol. Its IUPAC name is (3S)-3-[methyl-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]amino]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[methyl-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]amino]pyrrolidine-1-carboxylic acid
PubChem CID67328116
Molecular FormulaC24H32N2O3
Molecular Weight396.53 g/mol
Exact Mass396.24
IUPAC Name(3S)-3-[methyl-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]amino]pyrrolidine-1-carboxylic acid
SMILESCC(C)c1ccc(OCCc2ccc(CN(C)[C@H]3CCN(C(=O)O)C3)cc2)cc1
InChIInChI=1S/C24H32N2O3/c1-18(2)21-8-10-23(11-9-21)29-15-13-19-4-6-20(7-5-19)16-25(3)22-12-14-26(17-22)24(27)28/h4-11,18,22H,12-17H2,1-3H3,(H,27,28)/t22-/m0/s1
InChIKeySKXYCNWBYBZXCU-QFIPXVFZSA-N
XLogP4.62
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S)-3-[methyl-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]amino]pyrrolidine-1-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-[4-[[methyl-(1-methylpyrrolidin-3-yl)amino]methyl]phenoxy]acetic acid
CID 91784125
3-[methoxy(naphthalen-2-yl)methoxy]-4-[4-(2-phenoxyethyl)phenyl]piperidine-1-carboxylic acid
CID 70129449
3-(4-propan-2-ylphenoxy)propanoic acid
CID 16777434
1-[2-(4-propan-2-ylphenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 63030415
(3S)-3-[benzyl(methyl)amino]-N-ethyl-N-propan-2-ylpyrrolidine-1-carboxamide
CID 164631598
(3aR,6aS)-5-[methyl-[[4-(2-phenylethoxy)phenyl]methyl]amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol
CID 135113635
3-[benzyl(methyl)amino]-N-ethyl-N-propan-2-ylpyrrolidine-1-carboxamide
CID 136531482
4-[4-[2-(4-fluorophenoxy)ethyl]anilino]piperidine-1-carboxylic acid
CID 67327582
(3S,4S)-4-methyl-1-[3-(4-propan-2-ylphenoxy)propanoyl]pyrrolidine-3-carboxylic acid
CID 122112452
3-[2-(4-methoxyphenyl)ethyl]pyrrolidine-1-carboxylic acid
CID 69258628
cyclopentyl-[3-[5-[2-(4-propan-2-ylphenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methanone
CID 110261345
cyclopentyl-[(3S)-3-[5-[2-(4-propan-2-ylphenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methanone
CID 95831490

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[methyl-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]amino]pyrrolidine-1-carboxylic acid?
The IUPAC name of (3S)-3-[methyl-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]amino]pyrrolidine-1-carboxylic acid (CID 67328116) is (3S)-3-[methyl-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]amino]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[methyl-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]amino]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[methyl-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]amino]pyrrolidine-1-carboxylic acid is CC(C)c1ccc(OCCc2ccc(CN(C)[C@H]3CCN(C(=O)O)C3)cc2)cc1.
What is the InChIKey of (3S)-3-[methyl-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]amino]pyrrolidine-1-carboxylic acid?
The InChIKey is SKXYCNWBYBZXCU-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H32N2O3/c1-18(2)21-8-10-23(11-9-21)29-15-13-19-4-6-20(7-5-19)16-25(3)22-12-14-26(17-22)24(27)28/h4-11,18,22H,12-17H2,1-3H3,(H,27,28)/t22-/m0/s1.
What are the key properties of (3S)-3-[methyl-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]amino]pyrrolidine-1-carboxylic acid?
(3S)-3-[methyl-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]amino]pyrrolidine-1-carboxylic acid has a molecular weight of 396.53 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[methyl-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]amino]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 67328116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).