4-[2-[(2-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid

C20H27NO4 — CID 120673250

IUPAC4-[2-[(2-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
SMILESCOc1ccccc1CC1CCCN1C(=O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C20H27NO4/c1-25-18-7-3-2-5-16(18)13-17-6-4-12-21(17)19(22)14-8-10-15(11-9-14)20(23)24/h2-3,5,7,14-15,17H,4,6,8-13H2,1H3,(H,23,24)
InChIKeyMEEAQCYHXOWSLW-UHFFFAOYSA-N
MW345.44 g/mol
LogP3.12
Rot. Bonds5

About 4-[2-[(2-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid

4-[2-[(2-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 120673250) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is 4-[2-[(2-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[(2-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
PubChem CID120673250
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Name4-[2-[(2-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
SMILESCOc1ccccc1CC1CCCN1C(=O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C20H27NO4/c1-25-18-7-3-2-5-16(18)13-17-6-4-12-21(17)19(22)14-8-10-15(11-9-14)20(23)24/h2-3,5,7,14-15,17H,4,6,8-13H2,1H3,(H,23,24)
InChIKeyMEEAQCYHXOWSLW-UHFFFAOYSA-N
XLogP3.12
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 95151432
tert-butyl (2S)-2-[(2-methoxyphenyl)methyl]pyrrolidine-1-carboxylate
CID 50905252
[(2S)-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 94816958
4-[[2-[(2-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]amino]butanoic acid
CID 122021378
[2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]-pyridin-3-ylmethanone
CID 51100049
2-amino-3-methoxy-1-[2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]propan-1-one
CID 120987971
2-(cyclopropylmethylamino)-1-[2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]ethanone;hydrochloride
CID 119758349
4-[2-[(2-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]pyridine-2-carboxylic acid
CID 119182996
2-[2-[(2-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]pyridine-4-carboxylic acid
CID 122055471
1-[(2S)-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]-3-[(2R)-oxolan-2-yl]propan-1-one
CID 94805864
[2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone
CID 136579748
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one;hydrochloride
CID 119631433

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[2-[(2-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid (CID 120673250) is 4-[2-[(2-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[2-[(2-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[2-[(2-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid is COc1ccccc1CC1CCCN1C(=O)C1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[2-[(2-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is MEEAQCYHXOWSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO4/c1-25-18-7-3-2-5-16(18)13-17-6-4-12-21(17)19(22)14-8-10-15(11-9-14)20(23)24/h2-3,5,7,14-15,17H,4,6,8-13H2,1H3,(H,23,24).
What are the key properties of 4-[2-[(2-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid?
4-[2-[(2-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 345.44 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120673250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).