(1R,2R,4R)-2-(2,4-difluorophenyl)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]cyclopentane-1-carboxylic acid;(1R,2R,4S)-2-(2,4-difluorophenyl)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]cyclopentane-1-carboxylic acid

C34H38F4N2O6 — CID 158164018

IUPAC(1R,2R,4R)-2-(2,4-difluorophenyl)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]cyclopentane-1-carboxylic acid;(1R,2R,4S)-2-(2,4-difluorophenyl)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]cyclopentane-1-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](N2C[C@@H]3C[C@H]2CO3)C[C@H]1c1ccc(F)cc1F.O=C(O)[C@@H]1C[C@H](N2C[C@@H]3C[C@H]2CO3)C[C@H]1c1ccc(F)cc1F
InChIInChI=1S/2C17H19F2NO3/c2*18-9-1-2-13(16(19)3-9)14-5-10(6-15(14)17(21)22)20-7-12-4-11(20)8-23-12/h2*1-3,10-12,14-15H,4-8H2,(H,21,22)/t10-,11+,12+,14+,15-;10-,11-,12-,14-,15+/m10/s1
InChIKeyFWPWBFTWISCXBG-XTBVXMLLSA-N
MW646.68 g/mol
LogP4.77
Rot. Bonds6

About (1R,2R,4R)-2-(2,4-difluorophenyl)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]cyclopentane-1-carboxylic acid;(1R,2R,4S)-2-(2,4-difluorophenyl)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]cyclopentane-1-carboxylic acid

(1R,2R,4R)-2-(2,4-difluorophenyl)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]cyclopentane-1-carboxylic acid;(1R,2R,4S)-2-(2,4-difluorophenyl)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]cyclopentane-1-carboxylic acid (PubChem CID 158164018) has the molecular formula C34H38F4N2O6 and a molecular weight of 646.68 g/mol. Its IUPAC name is (1R,2R,4R)-2-(2,4-difluorophenyl)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]cyclopentane-1-carboxylic acid;(1R,2R,4S)-2-(2,4-difluorophenyl)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4R)-2-(2,4-difluorophenyl)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]cyclopentane-1-carboxylic acid;(1R,2R,4S)-2-(2,4-difluorophenyl)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]cyclopentane-1-carboxylic acid
PubChem CID158164018
Molecular FormulaC34H38F4N2O6
Molecular Weight646.68 g/mol
Exact Mass646.27
IUPAC Name(1R,2R,4R)-2-(2,4-difluorophenyl)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]cyclopentane-1-carboxylic acid;(1R,2R,4S)-2-(2,4-difluorophenyl)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]cyclopentane-1-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](N2C[C@@H]3C[C@H]2CO3)C[C@H]1c1ccc(F)cc1F.O=C(O)[C@@H]1C[C@H](N2C[C@@H]3C[C@H]2CO3)C[C@H]1c1ccc(F)cc1F
InChIInChI=1S/2C17H19F2NO3/c2*18-9-1-2-13(16(19)3-9)14-5-10(6-15(14)17(21)22)20-7-12-4-11(20)8-23-12/h2*1-3,10-12,14-15H,4-8H2,(H,21,22)/t10-,11+,12+,14+,15-;10-,11-,12-,14-,15+/m10/s1
InChIKeyFWPWBFTWISCXBG-XTBVXMLLSA-N
XLogP4.77
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.68
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,2R,4R)-2-(2,4-difluorophenyl)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]cyclopentane-1-carboxylic acid;(1R,2R,4S)-2-(2,4-difluorophenyl)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]cyclopentane-1-carboxylic acid with MolForge

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Related Compounds

benzyl (1R,2R,4R)-2-(2,4-difluorophenyl)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]cyclopentane-1-carboxylate;benzyl (1R,2R,4S)-2-(2,4-difluorophenyl)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]cyclopentane-1-carboxylate;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-methylidenecyclopentane-1-carboxylate;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-[(1S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]cyclopentane-1-carboxylate;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-oxocyclopentane-1-carboxylate;trans-(1R,2R)-2-(2,4-difluorophenyl)-4-methylidenecyclopentane-1-carboxylic acid
CID 158709542
trans-(1S,2S)-2-(2,5-difluorophenyl)cyclopropane-1-carboxylic acid
CID 51888164
cis-(1S,2R)-2-(2,5-difluorophenyl)cyclopropane-1-carboxylic acid
CID 51888162
4-[2-(2,4-difluorophenyl)cyclopropanecarbonyl]morpholine-3-carboxylic acid
CID 119216768
cis-(1R,2S)-2-(4-fluoro-2-methylphenyl)cyclopropane-1-carboxylic acid
CID 94361039
1-[(1S,2S)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]piperidine-4-carboxylic acid
CID 124702124
cis-(1R,3S)-3-[[2-(2,4-difluorophenyl)cyclopropanecarbonyl]amino]cyclopentane-1-carboxylic acid
CID 120678040
1-[2-(2,4-difluorophenyl)cyclopropanecarbonyl]-2,3-dihydroindole-3-carboxylic acid
CID 120691321
(2S)-1-[(1S,2S)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]piperidine-2-carboxylic acid
CID 125119691
2-(2-fluoro-4-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 67289393
2-(2-fluoro-4-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 158316657
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(2,4-difluorophenyl)cyclopropyl]methanone;hydrochloride
CID 120659754

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-2-(2,4-difluorophenyl)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]cyclopentane-1-carboxylic acid;(1R,2R,4S)-2-(2,4-difluorophenyl)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]cyclopentane-1-carboxylic acid?
The IUPAC name of (1R,2R,4R)-2-(2,4-difluorophenyl)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]cyclopentane-1-carboxylic acid;(1R,2R,4S)-2-(2,4-difluorophenyl)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]cyclopentane-1-carboxylic acid (CID 158164018) is (1R,2R,4R)-2-(2,4-difluorophenyl)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]cyclopentane-1-carboxylic acid;(1R,2R,4S)-2-(2,4-difluorophenyl)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for (1R,2R,4R)-2-(2,4-difluorophenyl)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]cyclopentane-1-carboxylic acid;(1R,2R,4S)-2-(2,4-difluorophenyl)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]cyclopentane-1-carboxylic acid?
The canonical SMILES for (1R,2R,4R)-2-(2,4-difluorophenyl)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]cyclopentane-1-carboxylic acid;(1R,2R,4S)-2-(2,4-difluorophenyl)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]cyclopentane-1-carboxylic acid is O=C(O)[C@@H]1C[C@@H](N2C[C@@H]3C[C@H]2CO3)C[C@H]1c1ccc(F)cc1F.O=C(O)[C@@H]1C[C@H](N2C[C@@H]3C[C@H]2CO3)C[C@H]1c1ccc(F)cc1F.
What is the InChIKey of (1R,2R,4R)-2-(2,4-difluorophenyl)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]cyclopentane-1-carboxylic acid;(1R,2R,4S)-2-(2,4-difluorophenyl)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]cyclopentane-1-carboxylic acid?
The InChIKey is FWPWBFTWISCXBG-XTBVXMLLSA-N. The full InChI is InChI=1S/2C17H19F2NO3/c2*18-9-1-2-13(16(19)3-9)14-5-10(6-15(14)17(21)22)20-7-12-4-11(20)8-23-12/h2*1-3,10-12,14-15H,4-8H2,(H,21,22)/t10-,11+,12+,14+,15-;10-,11-,12-,14-,15+/m10/s1.
What are the key properties of (1R,2R,4R)-2-(2,4-difluorophenyl)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]cyclopentane-1-carboxylic acid;(1R,2R,4S)-2-(2,4-difluorophenyl)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]cyclopentane-1-carboxylic acid?
(1R,2R,4R)-2-(2,4-difluorophenyl)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]cyclopentane-1-carboxylic acid;(1R,2R,4S)-2-(2,4-difluorophenyl)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]cyclopentane-1-carboxylic acid has a molecular weight of 646.68 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R)-2-(2,4-difluorophenyl)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]cyclopentane-1-carboxylic acid;(1R,2R,4S)-2-(2,4-difluorophenyl)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 158164018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).