(2R,3S,5R)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3-[(4-methoxyphenyl)methylamino]-5-methylpyrrolidine-1-carboxylic acid

C27H35FN2O4 — CID 155046050

IUPAC(2R,3S,5R)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3-[(4-methoxyphenyl)methylamino]-5-methylpyrrolidine-1-carboxylic acid
SMILESCOc1ccc(CN[C@H]2C[C@@H](C)N(C(=O)O)[C@H]2COC2CCC(c3cccc(F)c3)CC2)cc1
InChIInChI=1S/C27H35FN2O4/c1-18-14-25(29-16-19-6-10-23(33-2)11-7-19)26(30(18)27(31)32)17-34-24-12-8-20(9-13-24)21-4-3-5-22(28)15-21/h3-7,10-11,15,18,20,24-26,29H,8-9,12-14,16-17H2,1-2H3,(H,31,32)/t18-,20?,24?,25+,26+/m1/s1
InChIKeyNQAPCCWJVXAZSI-AXXBRFPZSA-N
MW470.59 g/mol
LogP5.18
Rot. Bonds8

About (2R,3S,5R)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3-[(4-methoxyphenyl)methylamino]-5-methylpyrrolidine-1-carboxylic acid

(2R,3S,5R)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3-[(4-methoxyphenyl)methylamino]-5-methylpyrrolidine-1-carboxylic acid (PubChem CID 155046050) has the molecular formula C27H35FN2O4 and a molecular weight of 470.59 g/mol. Its IUPAC name is (2R,3S,5R)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3-[(4-methoxyphenyl)methylamino]-5-methylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,3S,5R)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3-[(4-methoxyphenyl)methylamino]-5-methylpyrrolidine-1-carboxylic acid
PubChem CID155046050
Molecular FormulaC27H35FN2O4
Molecular Weight470.59 g/mol
Exact Mass470.26
IUPAC Name(2R,3S,5R)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3-[(4-methoxyphenyl)methylamino]-5-methylpyrrolidine-1-carboxylic acid
SMILESCOc1ccc(CN[C@H]2C[C@@H](C)N(C(=O)O)[C@H]2COC2CCC(c3cccc(F)c3)CC2)cc1
InChIInChI=1S/C27H35FN2O4/c1-18-14-25(29-16-19-6-10-23(33-2)11-7-19)26(30(18)27(31)32)17-34-24-12-8-20(9-13-24)21-4-3-5-22(28)15-21/h3-7,10-11,15,18,20,24-26,29H,8-9,12-14,16-17H2,1-2H3,(H,31,32)/t18-,20?,24?,25+,26+/m1/s1
InChIKeyNQAPCCWJVXAZSI-AXXBRFPZSA-N
XLogP5.18
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.59
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3S,5R)-3-[(4-methoxyphenyl)methylamino]-5-methyl-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylic acid
CID 155046034
(2R,3S,5R)-3-(fluoromethylsulfonylamino)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylic acid
CID 155045964
methyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate
CID 154622444
methyl (2R,3S,5R)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3-(2-methoxyethylsulfonylamino)-5-methylpyrrolidine-1-carboxylate
CID 154622367
(2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[(1S)-4-(3-fluorophenyl)-3-hydroxycyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylic acid
CID 155046047
benzyl (2R,3S,5S)-3-amino-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-(methoxymethyl)pyrrolidine-1-carboxylate
CID 166587280
(2R,3S,5R)-3-[2-(4-methoxyphenyl)ethylsulfonylamino]-5-methyl-2-[(2-methyl-4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylic acid
CID 155046077
ethane;methyl 3-amino-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
CID 162735021
methyl (2R,3S,5R)-2-[[(1S,3S,4S)-3,4-dideuterio-4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3-(dimethylsulfamoylamino)-5-methylpyrrolidine-1-carboxylate
CID 154622463
(2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[4-(2-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylic acid
CID 155045973
N-[(2R,3S,5S)-1-[5-fluoro-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-(methoxymethyl)pyrrolidin-3-yl]methanesulfonamide
CID 155780685
(3S,5R)-3-(dimethylsulfamoylamino)-2-[[(1S)-4-(3-fluorophenyl)cyclohex-3-en-1-yl]oxymethyl]-5-methylpyrrolidine-1-carboxylic acid
CID 155060216

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3-[(4-methoxyphenyl)methylamino]-5-methylpyrrolidine-1-carboxylic acid?
The IUPAC name of (2R,3S,5R)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3-[(4-methoxyphenyl)methylamino]-5-methylpyrrolidine-1-carboxylic acid (CID 155046050) is (2R,3S,5R)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3-[(4-methoxyphenyl)methylamino]-5-methylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R,3S,5R)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3-[(4-methoxyphenyl)methylamino]-5-methylpyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R,3S,5R)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3-[(4-methoxyphenyl)methylamino]-5-methylpyrrolidine-1-carboxylic acid is COc1ccc(CN[C@H]2C[C@@H](C)N(C(=O)O)[C@H]2COC2CCC(c3cccc(F)c3)CC2)cc1.
What is the InChIKey of (2R,3S,5R)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3-[(4-methoxyphenyl)methylamino]-5-methylpyrrolidine-1-carboxylic acid?
The InChIKey is NQAPCCWJVXAZSI-AXXBRFPZSA-N. The full InChI is InChI=1S/C27H35FN2O4/c1-18-14-25(29-16-19-6-10-23(33-2)11-7-19)26(30(18)27(31)32)17-34-24-12-8-20(9-13-24)21-4-3-5-22(28)15-21/h3-7,10-11,15,18,20,24-26,29H,8-9,12-14,16-17H2,1-2H3,(H,31,32)/t18-,20?,24?,25+,26+/m1/s1.
What are the key properties of (2R,3S,5R)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3-[(4-methoxyphenyl)methylamino]-5-methylpyrrolidine-1-carboxylic acid?
(2R,3S,5R)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3-[(4-methoxyphenyl)methylamino]-5-methylpyrrolidine-1-carboxylic acid has a molecular weight of 470.59 g/mol, XLogP of 5.18, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3-[(4-methoxyphenyl)methylamino]-5-methylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 155046050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).