(2R,3R)-1-[2-(3,4-difluorophenyl)cyclopropanecarbonyl]-2-methylpiperidine-3-carboxylic acid

C17H19F2NO3 — CID 122115873

IUPAC(2R,3R)-1-[2-(3,4-difluorophenyl)cyclopropanecarbonyl]-2-methylpiperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1C(=O)C1CC1c1ccc(F)c(F)c1
InChIInChI=1S/C17H19F2NO3/c1-9-11(17(22)23)3-2-6-20(9)16(21)13-8-12(13)10-4-5-14(18)15(19)7-10/h4-5,7,9,11-13H,2-3,6,8H2,1H3,(H,22,23)/t9-,11-,12?,13?/m1/s1
InChIKeyOZMBDBZKUOSGHI-ZHVTWMSWSA-N
MW323.34 g/mol
LogP2.78
Rot. Bonds3

About (2R,3R)-1-[2-(3,4-difluorophenyl)cyclopropanecarbonyl]-2-methylpiperidine-3-carboxylic acid

(2R,3R)-1-[2-(3,4-difluorophenyl)cyclopropanecarbonyl]-2-methylpiperidine-3-carboxylic acid (PubChem CID 122115873) has the molecular formula C17H19F2NO3 and a molecular weight of 323.34 g/mol. Its IUPAC name is (2R,3R)-1-[2-(3,4-difluorophenyl)cyclopropanecarbonyl]-2-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-1-[2-(3,4-difluorophenyl)cyclopropanecarbonyl]-2-methylpiperidine-3-carboxylic acid
PubChem CID122115873
Molecular FormulaC17H19F2NO3
Molecular Weight323.34 g/mol
Exact Mass323.13
IUPAC Name(2R,3R)-1-[2-(3,4-difluorophenyl)cyclopropanecarbonyl]-2-methylpiperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1C(=O)C1CC1c1ccc(F)c(F)c1
InChIInChI=1S/C17H19F2NO3/c1-9-11(17(22)23)3-2-6-20(9)16(21)13-8-12(13)10-4-5-14(18)15(19)7-10/h4-5,7,9,11-13H,2-3,6,8H2,1H3,(H,22,23)/t9-,11-,12?,13?/m1/s1
InChIKeyOZMBDBZKUOSGHI-ZHVTWMSWSA-N
XLogP2.78
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(3,4-difluorophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
CID 119356871
(2R)-1-[(1S,2R)-2-(3,4-difluorophenyl)cyclopropanecarbonyl]piperidine-2-carboxylic acid
CID 124572542
1-[2-(3,4-difluorophenyl)cyclopropanecarbonyl]piperidine-2-carboxylic acid
CID 91647027
2-[(2S)-1-[(1S,2R)-2-(3,4-difluorophenyl)cyclopropanecarbonyl]piperidin-2-yl]acetic acid
CID 124868689
[2-(1-aminoethyl)piperidin-1-yl]-[2-(3,4-difluorophenyl)cyclopropyl]methanone;hydrochloride
CID 119436871
(2R)-1-[2-(4-fluorophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
CID 119370609
1-[2-(4-fluorophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
CID 119355577
[2-(3,4-difluorophenyl)cyclopropyl]-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119492182
(4-aminopiperidin-1-yl)-[(1S,2S)-2-(3,4-difluorophenyl)cyclopropyl]methanone
CID 100644316
(2R)-1-[(1R,2S)-2-(4-fluorophenyl)cyclopropanecarbonyl]piperidine-2-carboxylic acid
CID 124577107
(2R,3R)-1-[4-(3,4-difluorophenyl)butanoyl]-2-methylpiperidine-3-carboxylic acid
CID 122116122
[(3R)-3-aminopyrrolidin-1-yl]-[(1S,2S)-2-(3,4-difluorophenyl)cyclopropyl]methanone
CID 124699536

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-[2-(3,4-difluorophenyl)cyclopropanecarbonyl]-2-methylpiperidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-1-[2-(3,4-difluorophenyl)cyclopropanecarbonyl]-2-methylpiperidine-3-carboxylic acid (CID 122115873) is (2R,3R)-1-[2-(3,4-difluorophenyl)cyclopropanecarbonyl]-2-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-1-[2-(3,4-difluorophenyl)cyclopropanecarbonyl]-2-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-1-[2-(3,4-difluorophenyl)cyclopropanecarbonyl]-2-methylpiperidine-3-carboxylic acid is C[C@@H]1[C@H](C(=O)O)CCCN1C(=O)C1CC1c1ccc(F)c(F)c1.
What is the InChIKey of (2R,3R)-1-[2-(3,4-difluorophenyl)cyclopropanecarbonyl]-2-methylpiperidine-3-carboxylic acid?
The InChIKey is OZMBDBZKUOSGHI-ZHVTWMSWSA-N. The full InChI is InChI=1S/C17H19F2NO3/c1-9-11(17(22)23)3-2-6-20(9)16(21)13-8-12(13)10-4-5-14(18)15(19)7-10/h4-5,7,9,11-13H,2-3,6,8H2,1H3,(H,22,23)/t9-,11-,12?,13?/m1/s1.
What are the key properties of (2R,3R)-1-[2-(3,4-difluorophenyl)cyclopropanecarbonyl]-2-methylpiperidine-3-carboxylic acid?
(2R,3R)-1-[2-(3,4-difluorophenyl)cyclopropanecarbonyl]-2-methylpiperidine-3-carboxylic acid has a molecular weight of 323.34 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-1-[2-(3,4-difluorophenyl)cyclopropanecarbonyl]-2-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122115873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).