(3R,4R)-3-[(4-chloroanilino)methyl]-4-[(3-propan-2-ylphenyl)methyl]pyrrolidine-1-carboxylic acid

C22H27ClN2O2 — CID 141147797

IUPAC(3R,4R)-3-[(4-chloroanilino)methyl]-4-[(3-propan-2-ylphenyl)methyl]pyrrolidine-1-carboxylic acid
SMILESCC(C)c1cccc(C[C@H]2CN(C(=O)O)C[C@H]2CNc2ccc(Cl)cc2)c1
InChIInChI=1S/C22H27ClN2O2/c1-15(2)17-5-3-4-16(10-17)11-18-13-25(22(26)27)14-19(18)12-24-21-8-6-20(23)7-9-21/h3-10,15,18-19,24H,11-14H2,1-2H3,(H,26,27)/t18-,19+/m0/s1
InChIKeyWCVLBVBDSNNYSJ-RBUKOAKNSA-N
MW386.92 g/mol
LogP5.34
Rot. Bonds6

About (3R,4R)-3-[(4-chloroanilino)methyl]-4-[(3-propan-2-ylphenyl)methyl]pyrrolidine-1-carboxylic acid

(3R,4R)-3-[(4-chloroanilino)methyl]-4-[(3-propan-2-ylphenyl)methyl]pyrrolidine-1-carboxylic acid (PubChem CID 141147797) has the molecular formula C22H27ClN2O2 and a molecular weight of 386.92 g/mol. Its IUPAC name is (3R,4R)-3-[(4-chloroanilino)methyl]-4-[(3-propan-2-ylphenyl)methyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-3-[(4-chloroanilino)methyl]-4-[(3-propan-2-ylphenyl)methyl]pyrrolidine-1-carboxylic acid
PubChem CID141147797
Molecular FormulaC22H27ClN2O2
Molecular Weight386.92 g/mol
Exact Mass386.18
IUPAC Name(3R,4R)-3-[(4-chloroanilino)methyl]-4-[(3-propan-2-ylphenyl)methyl]pyrrolidine-1-carboxylic acid
SMILESCC(C)c1cccc(C[C@H]2CN(C(=O)O)C[C@H]2CNc2ccc(Cl)cc2)c1
InChIInChI=1S/C22H27ClN2O2/c1-15(2)17-5-3-4-16(10-17)11-18-13-25(22(26)27)14-19(18)12-24-21-8-6-20(23)7-9-21/h3-10,15,18-19,24H,11-14H2,1-2H3,(H,26,27)/t18-,19+/m0/s1
InChIKeyWCVLBVBDSNNYSJ-RBUKOAKNSA-N
XLogP5.34
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.92
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-benzhydrylpiperazin-1-yl)-2-(4-chloroanilino)ethanone
CID 23649221
(3R)-1-benzyl-4-[(3-propan-2-ylphenyl)methyl]pyrrolidine-3-carbonitrile
CID 70849294
cumene;N-[(3-propan-2-ylphenyl)methyl]cyclopropanecarboxamide
CID 159103877
3-(4-chlorophenyl)-2-[[4-[(3-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]methyl]aniline
CID 69407886
4-[[4-[2-(4-propan-2-ylanilino)ethyl]phenyl]methyl]piperazine-1-carboxylic acid
CID 70944767
2-(4-chloroanilino)-N-[(1S)-1-phenylethyl]acetamide
CID 9098999
4-(3-propan-2-ylphenyl)butan-2-one
CID 129128469
1-(4-chlorobenzoyl)-N-(3-propan-2-ylphenyl)piperidine-4-carboxamide
CID 9293494
(2S)-3-(4-chloroanilino)-2-methylpropanoic acid
CID 93107526
(2R)-2-phenyl-4-(3-propan-2-ylphenyl)butanoic acid
CID 125466189
(2S)-N-(4-chlorophenyl)-2-methyl-3-phenylpropanamide
CID 793554
(3aR,6aS)-5-benzyl-N-[1-(3-chlorophenyl)ethyl]-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide
CID 146148236

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-[(4-chloroanilino)methyl]-4-[(3-propan-2-ylphenyl)methyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (3R,4R)-3-[(4-chloroanilino)methyl]-4-[(3-propan-2-ylphenyl)methyl]pyrrolidine-1-carboxylic acid (CID 141147797) is (3R,4R)-3-[(4-chloroanilino)methyl]-4-[(3-propan-2-ylphenyl)methyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3R,4R)-3-[(4-chloroanilino)methyl]-4-[(3-propan-2-ylphenyl)methyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3R,4R)-3-[(4-chloroanilino)methyl]-4-[(3-propan-2-ylphenyl)methyl]pyrrolidine-1-carboxylic acid is CC(C)c1cccc(C[C@H]2CN(C(=O)O)C[C@H]2CNc2ccc(Cl)cc2)c1.
What is the InChIKey of (3R,4R)-3-[(4-chloroanilino)methyl]-4-[(3-propan-2-ylphenyl)methyl]pyrrolidine-1-carboxylic acid?
The InChIKey is WCVLBVBDSNNYSJ-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H27ClN2O2/c1-15(2)17-5-3-4-16(10-17)11-18-13-25(22(26)27)14-19(18)12-24-21-8-6-20(23)7-9-21/h3-10,15,18-19,24H,11-14H2,1-2H3,(H,26,27)/t18-,19+/m0/s1.
What are the key properties of (3R,4R)-3-[(4-chloroanilino)methyl]-4-[(3-propan-2-ylphenyl)methyl]pyrrolidine-1-carboxylic acid?
(3R,4R)-3-[(4-chloroanilino)methyl]-4-[(3-propan-2-ylphenyl)methyl]pyrrolidine-1-carboxylic acid has a molecular weight of 386.92 g/mol, XLogP of 5.34, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-[(4-chloroanilino)methyl]-4-[(3-propan-2-ylphenyl)methyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 141147797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).