1-[[1-[(4-fluorophenyl)methyl]-2-hydroxycyclopentyl]methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid

C20H27FN2O4 — CID 122011844

IUPAC1-[[1-[(4-fluorophenyl)methyl]-2-hydroxycyclopentyl]methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)NCC2(Cc3ccc(F)cc3)CCCC2O)C1
InChIInChI=1S/C20H27FN2O4/c1-19(17(25)26)9-10-23(13-19)18(27)22-12-20(8-2-3-16(20)24)11-14-4-6-15(21)7-5-14/h4-7,16,24H,2-3,8-13H2,1H3,(H,22,27)(H,25,26)
InChIKeyBDHOKXSGQIQFAB-UHFFFAOYSA-N
MW378.44 g/mol
LogP2.41
Rot. Bonds5

About 1-[[1-[(4-fluorophenyl)methyl]-2-hydroxycyclopentyl]methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid

1-[[1-[(4-fluorophenyl)methyl]-2-hydroxycyclopentyl]methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 122011844) has the molecular formula C20H27FN2O4 and a molecular weight of 378.44 g/mol. Its IUPAC name is 1-[[1-[(4-fluorophenyl)methyl]-2-hydroxycyclopentyl]methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[1-[(4-fluorophenyl)methyl]-2-hydroxycyclopentyl]methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID122011844
Molecular FormulaC20H27FN2O4
Molecular Weight378.44 g/mol
Exact Mass378.20
IUPAC Name1-[[1-[(4-fluorophenyl)methyl]-2-hydroxycyclopentyl]methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)NCC2(Cc3ccc(F)cc3)CCCC2O)C1
InChIInChI=1S/C20H27FN2O4/c1-19(17(25)26)9-10-23(13-19)18(27)22-12-20(8-2-3-16(20)24)11-14-4-6-15(21)7-5-14/h4-7,16,24H,2-3,8-13H2,1H3,(H,22,27)(H,25,26)
InChIKeyBDHOKXSGQIQFAB-UHFFFAOYSA-N
XLogP2.41
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[(1R,2S)-1-[(4-fluorophenyl)methyl]-2-hydroxycyclopentyl]methyl]but-2-ynamide
CID 124872719
N-[[(1S,2S)-1-[(4-fluorophenyl)methyl]-2-hydroxycyclopentyl]methyl]-2-pyridin-4-ylacetamide
CID 124721449
(3R)-1-(cyclopropanecarbonyl)-N-[[(1R,2S)-1-[(4-fluorophenyl)methyl]-2-hydroxycyclopentyl]methyl]piperidine-3-carboxamide
CID 100636090
4-[[[1-[(4-fluorophenyl)methyl]-2-hydroxycyclopentyl]methylamino]methyl]benzoic acid
CID 122033505
N-[[(1S,2R)-1-[(4-fluorophenyl)methyl]-2-hydroxycyclopentyl]methyl]oxane-4-carboxamide
CID 125138903
4-[[1-[(4-fluorophenyl)methyl]-2-hydroxycyclopentyl]methylamino]cyclohexane-1-carboxylic acid
CID 122033506
1-[2-(4-fluorophenyl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63143059
N-[[(1S,2S)-1-[(4-fluorophenyl)methyl]-2-hydroxycyclopentyl]methyl]-2-(5-methyl-1H-pyrazol-3-yl)acetamide
CID 124738221
3-methyl-1-[(1-methylcyclopentyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 63829455
1-[(4-carboxyphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122019901
1-[(4-ethylphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 106900484
3-methyl-1-[[(1R,2S)-1-methyl-2-phenylcyclopropyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122015395

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(4-fluorophenyl)methyl]-2-hydroxycyclopentyl]methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[1-[(4-fluorophenyl)methyl]-2-hydroxycyclopentyl]methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid (CID 122011844) is 1-[[1-[(4-fluorophenyl)methyl]-2-hydroxycyclopentyl]methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[1-[(4-fluorophenyl)methyl]-2-hydroxycyclopentyl]methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[1-[(4-fluorophenyl)methyl]-2-hydroxycyclopentyl]methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)NCC2(Cc3ccc(F)cc3)CCCC2O)C1.
What is the InChIKey of 1-[[1-[(4-fluorophenyl)methyl]-2-hydroxycyclopentyl]methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is BDHOKXSGQIQFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN2O4/c1-19(17(25)26)9-10-23(13-19)18(27)22-12-20(8-2-3-16(20)24)11-14-4-6-15(21)7-5-14/h4-7,16,24H,2-3,8-13H2,1H3,(H,22,27)(H,25,26).
What are the key properties of 1-[[1-[(4-fluorophenyl)methyl]-2-hydroxycyclopentyl]methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[[1-[(4-fluorophenyl)methyl]-2-hydroxycyclopentyl]methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 378.44 g/mol, XLogP of 2.41, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(4-fluorophenyl)methyl]-2-hydroxycyclopentyl]methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122011844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).