1-[[(1S,2R)-2-(3,5-difluorophenoxy)cyclopentyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid

C18H22F2N2O4 — CID 122014226

IUPAC1-[[(1S,2R)-2-(3,5-difluorophenoxy)cyclopentyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)N[C@H]2CCC[C@H]2Oc2cc(F)cc(F)c2)C1
InChIInChI=1S/C18H22F2N2O4/c1-18(16(23)24)5-6-22(10-18)17(25)21-14-3-2-4-15(14)26-13-8-11(19)7-12(20)9-13/h7-9,14-15H,2-6,10H2,1H3,(H,21,25)(H,23,24)/t14-,15+,18?/m0/s1
InChIKeyOLMPXDNZOXMHKZ-DYNVDGSKSA-N
MW368.38 g/mol
LogP2.77
Rot. Bonds4

About 1-[[(1S,2R)-2-(3,5-difluorophenoxy)cyclopentyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid

1-[[(1S,2R)-2-(3,5-difluorophenoxy)cyclopentyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 122014226) has the molecular formula C18H22F2N2O4 and a molecular weight of 368.38 g/mol. Its IUPAC name is 1-[[(1S,2R)-2-(3,5-difluorophenoxy)cyclopentyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[(1S,2R)-2-(3,5-difluorophenoxy)cyclopentyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID122014226
Molecular FormulaC18H22F2N2O4
Molecular Weight368.38 g/mol
Exact Mass368.15
IUPAC Name1-[[(1S,2R)-2-(3,5-difluorophenoxy)cyclopentyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)N[C@H]2CCC[C@H]2Oc2cc(F)cc(F)c2)C1
InChIInChI=1S/C18H22F2N2O4/c1-18(16(23)24)5-6-22(10-18)17(25)21-14-3-2-4-15(14)26-13-8-11(19)7-12(20)9-13/h7-9,14-15H,2-6,10H2,1H3,(H,21,25)(H,23,24)/t14-,15+,18?/m0/s1
InChIKeyOLMPXDNZOXMHKZ-DYNVDGSKSA-N
XLogP2.77
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.38
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[(1R,2S)-2-fluorocyclopentyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122015648
1-[(2-aminocyclohexyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63149031
1-[[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122012282
1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63147544
1-(cyclooctylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63146003
1-[(4-cyclopentyloxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122075770
1-[(2-bromo-3,5-difluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122091025
3-methyl-1-[(2-phenyloxolan-3-yl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122004919
1-[(2-bromo-4,6-difluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63149175
1-[(3,5-difluoro-4-methoxycarbonylphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122092916
1-[(4-methoxycyclohexyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122017394
3-methyl-1-[[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122002497

Frequently Asked Questions

What is the IUPAC name of 1-[[(1S,2R)-2-(3,5-difluorophenoxy)cyclopentyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[(1S,2R)-2-(3,5-difluorophenoxy)cyclopentyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid (CID 122014226) is 1-[[(1S,2R)-2-(3,5-difluorophenoxy)cyclopentyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[(1S,2R)-2-(3,5-difluorophenoxy)cyclopentyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[(1S,2R)-2-(3,5-difluorophenoxy)cyclopentyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)N[C@H]2CCC[C@H]2Oc2cc(F)cc(F)c2)C1.
What is the InChIKey of 1-[[(1S,2R)-2-(3,5-difluorophenoxy)cyclopentyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is OLMPXDNZOXMHKZ-DYNVDGSKSA-N. The full InChI is InChI=1S/C18H22F2N2O4/c1-18(16(23)24)5-6-22(10-18)17(25)21-14-3-2-4-15(14)26-13-8-11(19)7-12(20)9-13/h7-9,14-15H,2-6,10H2,1H3,(H,21,25)(H,23,24)/t14-,15+,18?/m0/s1.
What are the key properties of 1-[[(1S,2R)-2-(3,5-difluorophenoxy)cyclopentyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[[(1S,2R)-2-(3,5-difluorophenoxy)cyclopentyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 368.38 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S,2R)-2-(3,5-difluorophenoxy)cyclopentyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122014226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).