(2R,3S,5R)-3-[(4-methoxyphenyl)methylamino]-5-methyl-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylic acid

C27H36N2O4 — CID 155046034

IUPAC(2R,3S,5R)-3-[(4-methoxyphenyl)methylamino]-5-methyl-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylic acid
SMILESCOc1ccc(CN[C@H]2C[C@@H](C)N(C(=O)O)[C@H]2COC2CCC(c3ccccc3)CC2)cc1
InChIInChI=1S/C27H36N2O4/c1-19-16-25(28-17-20-8-12-23(32-2)13-9-20)26(29(19)27(30)31)18-33-24-14-10-22(11-15-24)21-6-4-3-5-7-21/h3-9,12-13,19,22,24-26,28H,10-11,14-18H2,1-2H3,(H,30,31)/t19-,22?,24?,25+,26+/m1/s1
InChIKeyACHRSZFZYHBYLW-KYQJAFTPSA-N
MW452.60 g/mol
LogP5.04
Rot. Bonds8

About (2R,3S,5R)-3-[(4-methoxyphenyl)methylamino]-5-methyl-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylic acid

(2R,3S,5R)-3-[(4-methoxyphenyl)methylamino]-5-methyl-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylic acid (PubChem CID 155046034) has the molecular formula C27H36N2O4 and a molecular weight of 452.60 g/mol. Its IUPAC name is (2R,3S,5R)-3-[(4-methoxyphenyl)methylamino]-5-methyl-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,3S,5R)-3-[(4-methoxyphenyl)methylamino]-5-methyl-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylic acid
PubChem CID155046034
Molecular FormulaC27H36N2O4
Molecular Weight452.60 g/mol
Exact Mass452.27
IUPAC Name(2R,3S,5R)-3-[(4-methoxyphenyl)methylamino]-5-methyl-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylic acid
SMILESCOc1ccc(CN[C@H]2C[C@@H](C)N(C(=O)O)[C@H]2COC2CCC(c3ccccc3)CC2)cc1
InChIInChI=1S/C27H36N2O4/c1-19-16-25(28-17-20-8-12-23(32-2)13-9-20)26(29(19)27(30)31)18-33-24-14-10-22(11-15-24)21-6-4-3-5-7-21/h3-9,12-13,19,22,24-26,28H,10-11,14-18H2,1-2H3,(H,30,31)/t19-,22?,24?,25+,26+/m1/s1
InChIKeyACHRSZFZYHBYLW-KYQJAFTPSA-N
XLogP5.04
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3S,5R)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3-[(4-methoxyphenyl)methylamino]-5-methylpyrrolidine-1-carboxylic acid
CID 155046050
(2R,3S,5R)-3-[2-(4-methoxyphenyl)ethylsulfonylamino]-5-methyl-2-[(2-methyl-4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylic acid
CID 155046077
(2R,3S,5R)-3-(fluoromethylsulfonylamino)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylic acid
CID 155045964
(2R,3S,5R)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methyl-2-[(4-phenylmethoxycyclohexyl)oxymethyl]pyrrolidine-1-carboxylic acid
CID 155045984
(2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[4-(2-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylic acid
CID 155045973
1-O-benzyl 2-O-methyl (2R,3S,5S)-5-(methoxymethyl)-3-[(4-methoxyphenyl)methylamino]pyrrolidine-1,2-dicarboxylate
CID 162782497
methyl (2R,3S,5S)-5-formyl-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 154622487
methyl (2R,3S)-5-cyclopropyl-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 155054605
benzyl (3S)-3-methyl-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 165003395
methyl 3-(methylamino)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 146653503
methyl (2R)-5-ethenyl-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 155054706
methyl (2R,3S)-5-ethenyl-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 154681428

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-3-[(4-methoxyphenyl)methylamino]-5-methyl-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2R,3S,5R)-3-[(4-methoxyphenyl)methylamino]-5-methyl-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylic acid (CID 155046034) is (2R,3S,5R)-3-[(4-methoxyphenyl)methylamino]-5-methyl-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R,3S,5R)-3-[(4-methoxyphenyl)methylamino]-5-methyl-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R,3S,5R)-3-[(4-methoxyphenyl)methylamino]-5-methyl-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylic acid is COc1ccc(CN[C@H]2C[C@@H](C)N(C(=O)O)[C@H]2COC2CCC(c3ccccc3)CC2)cc1.
What is the InChIKey of (2R,3S,5R)-3-[(4-methoxyphenyl)methylamino]-5-methyl-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylic acid?
The InChIKey is ACHRSZFZYHBYLW-KYQJAFTPSA-N. The full InChI is InChI=1S/C27H36N2O4/c1-19-16-25(28-17-20-8-12-23(32-2)13-9-20)26(29(19)27(30)31)18-33-24-14-10-22(11-15-24)21-6-4-3-5-7-21/h3-9,12-13,19,22,24-26,28H,10-11,14-18H2,1-2H3,(H,30,31)/t19-,22?,24?,25+,26+/m1/s1.
What are the key properties of (2R,3S,5R)-3-[(4-methoxyphenyl)methylamino]-5-methyl-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylic acid?
(2R,3S,5R)-3-[(4-methoxyphenyl)methylamino]-5-methyl-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylic acid has a molecular weight of 452.60 g/mol, XLogP of 5.04, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-3-[(4-methoxyphenyl)methylamino]-5-methyl-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 155046034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).