(3R,4S)-1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

C21H30N2O3 — CID 133131957

IUPAC(3R,4S)-1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
SMILESCc1ccccc1[C@H]1CN(CC(=O)N(C)C2CCCCC2)C[C@@H]1C(=O)O
InChIInChI=1S/C21H30N2O3/c1-15-8-6-7-11-17(15)18-12-23(13-19(18)21(25)26)14-20(24)22(2)16-9-4-3-5-10-16/h6-8,11,16,18-19H,3-5,9-10,12-14H2,1-2H3,(H,25,26)/t18-,19+/m1/s1
InChIKeyYXVHUTSKHUYTLZ-MOPGFXCFSA-N
MW358.48 g/mol
LogP2.89
Rot. Bonds5

About (3R,4S)-1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

(3R,4S)-1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 133131957) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is (3R,4S)-1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
PubChem CID133131957
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name(3R,4S)-1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
SMILESCc1ccccc1[C@H]1CN(CC(=O)N(C)C2CCCCC2)C[C@@H]1C(=O)O
InChIInChI=1S/C21H30N2O3/c1-15-8-6-7-11-17(15)18-12-23(13-19(18)21(25)26)14-20(24)22(2)16-9-4-3-5-10-16/h6-8,11,16,18-19H,3-5,9-10,12-14H2,1-2H3,(H,25,26)/t18-,19+/m1/s1
InChIKeyYXVHUTSKHUYTLZ-MOPGFXCFSA-N
XLogP2.89
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-4-(2-methylphenyl)piperidine-3-carboxylic acid
CID 23157106
N-cyclohexyl-N-[[(3S,4S)-1-(cyclopropylmethyl)-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]benzamide
CID 129427567
N-cyclohexyl-2-(3,5-dimethylpiperazin-1-yl)-N-methylacetamide
CID 63872577
1-[2-(N-cyclohexylanilino)-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid
CID 122121628
(3S,4R)-1-[3-(dimethylamino)benzoyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 70718156
(3S,4R)-4-(2-methylphenyl)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidine-3-carboxylic acid
CID 70744984
(3S,4R)-4-(2-methylphenyl)-1-[(2-propylpyrimidin-5-yl)methyl]pyrrolidine-3-carboxylic acid
CID 70722013
2-[4-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]piperazin-1-yl]acetic acid
CID 43521865
N-[[1-benzyl-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]-N-cyclohexylbenzamide
CID 42863591
(3S,4R)-4-(2-methylphenyl)-1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidine-3-carboxylic acid
CID 70762065
N-cycloheptyl-N-methyl-2-(2-methylphenoxy)acetamide
CID 55468950
(3R,4S)-4-(2-methylphenyl)-1-(1-methylpiperidin-4-yl)pyrrolidine-3-carboxylic acid
CID 133110337

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid (CID 133131957) is (3R,4S)-1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid is Cc1ccccc1[C@H]1CN(CC(=O)N(C)C2CCCCC2)C[C@@H]1C(=O)O.
What is the InChIKey of (3R,4S)-1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is YXVHUTSKHUYTLZ-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-15-8-6-7-11-17(15)18-12-23(13-19(18)21(25)26)14-20(24)22(2)16-9-4-3-5-10-16/h6-8,11,16,18-19H,3-5,9-10,12-14H2,1-2H3,(H,25,26)/t18-,19+/m1/s1.
What are the key properties of (3R,4S)-1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid?
(3R,4S)-1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 358.48 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 133131957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).