1-[(1-methoxy-4-phenylcyclohexyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid

C20H28N2O4 — CID 122014253

IUPAC1-[(1-methoxy-4-phenylcyclohexyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCOC1(CNC(=O)N2CCC(C(=O)O)C2)CCC(c2ccccc2)CC1
InChIInChI=1S/C20H28N2O4/c1-26-20(10-7-16(8-11-20)15-5-3-2-4-6-15)14-21-19(25)22-12-9-17(13-22)18(23)24/h2-6,16-17H,7-14H2,1H3,(H,21,25)(H,23,24)
InChIKeyQEEGECPDZIUGJG-UHFFFAOYSA-N
MW360.45 g/mol
LogP2.85
Rot. Bonds5

About 1-[(1-methoxy-4-phenylcyclohexyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid

1-[(1-methoxy-4-phenylcyclohexyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122014253) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is 1-[(1-methoxy-4-phenylcyclohexyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(1-methoxy-4-phenylcyclohexyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122014253
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Name1-[(1-methoxy-4-phenylcyclohexyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCOC1(CNC(=O)N2CCC(C(=O)O)C2)CCC(c2ccccc2)CC1
InChIInChI=1S/C20H28N2O4/c1-26-20(10-7-16(8-11-20)15-5-3-2-4-6-15)14-21-19(25)22-12-9-17(13-22)18(23)24/h2-6,16-17H,7-14H2,1H3,(H,21,25)(H,23,24)
InChIKeyQEEGECPDZIUGJG-UHFFFAOYSA-N
XLogP2.85
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[(1R,2R)-2-phenylcyclopropyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122015491
1-[(2-phenylcyclohexyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122016810
1-[[1-(2-ethoxyethyl)cyclopropyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122007515
1-[(2-chloro-6-methoxyphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 103293154
1-[(4-ethylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 106900468
1-(3-phenylpropylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63032265
1-(2-methoxypropylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 102699573
1-(2-phenylsulfanylpropylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 122004198
1-[[2-(4-methylphenoxy)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122001134
5-methyl-1-[[(1R,2S)-1-methyl-2-phenylcyclopropyl]methylcarbamoyl]piperidine-3-carboxylic acid
CID 122123957
2-[ethyl-[1-[(1-methoxy-4-methylcyclohexyl)methylcarbamoyl]piperidin-4-yl]amino]acetic acid
CID 122012578
1-[[3-(2-chlorophenyl)cyclobutyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122015654

Frequently Asked Questions

What is the IUPAC name of 1-[(1-methoxy-4-phenylcyclohexyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(1-methoxy-4-phenylcyclohexyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid (CID 122014253) is 1-[(1-methoxy-4-phenylcyclohexyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(1-methoxy-4-phenylcyclohexyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(1-methoxy-4-phenylcyclohexyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid is COC1(CNC(=O)N2CCC(C(=O)O)C2)CCC(c2ccccc2)CC1.
What is the InChIKey of 1-[(1-methoxy-4-phenylcyclohexyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is QEEGECPDZIUGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-26-20(10-7-16(8-11-20)15-5-3-2-4-6-15)14-21-19(25)22-12-9-17(13-22)18(23)24/h2-6,16-17H,7-14H2,1H3,(H,21,25)(H,23,24).
What are the key properties of 1-[(1-methoxy-4-phenylcyclohexyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid?
1-[(1-methoxy-4-phenylcyclohexyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 360.45 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methoxy-4-phenylcyclohexyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122014253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).