(2S)-7-chloro-2-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid

C19H22ClF2NO4 — CID 146192991

IUPAC(2S)-7-chloro-2-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid
SMILESCc1c(C(=O)O)cc(Cl)c2c1O[C@](C)(C1CCC(N3CC(F)(F)C3)CC1)O2
InChIInChI=1S/C19H22ClF2NO4/c1-10-13(17(24)25)7-14(20)16-15(10)26-18(2,27-16)11-3-5-12(6-4-11)23-8-19(21,22)9-23/h7,11-12H,3-6,8-9H2,1-2H3,(H,24,25)/t11?,12?,18-/m0/s1
InChIKeyULMYWMWPPVILGW-GFJXOLGBSA-N
MW401.84 g/mol
LogP4.34
Rot. Bonds3

About (2S)-7-chloro-2-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid

(2S)-7-chloro-2-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid (PubChem CID 146192991) has the molecular formula C19H22ClF2NO4 and a molecular weight of 401.84 g/mol. Its IUPAC name is (2S)-7-chloro-2-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid.

Molecular Properties

Compound Name(2S)-7-chloro-2-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid
PubChem CID146192991
Molecular FormulaC19H22ClF2NO4
Molecular Weight401.84 g/mol
Exact Mass401.12
IUPAC Name(2S)-7-chloro-2-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid
SMILESCc1c(C(=O)O)cc(Cl)c2c1O[C@](C)(C1CCC(N3CC(F)(F)C3)CC1)O2
InChIInChI=1S/C19H22ClF2NO4/c1-10-13(17(24)25)7-14(20)16-15(10)26-18(2,27-16)11-3-5-12(6-4-11)23-8-19(21,22)9-23/h7,11-12H,3-6,8-9H2,1-2H3,(H,24,25)/t11?,12?,18-/m0/s1
InChIKeyULMYWMWPPVILGW-GFJXOLGBSA-N
XLogP4.34
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.84
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-7-chloro-2-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid?
The IUPAC name of (2S)-7-chloro-2-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid (CID 146192991) is (2S)-7-chloro-2-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid.
What is the SMILES notation for (2S)-7-chloro-2-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid?
The canonical SMILES for (2S)-7-chloro-2-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid is Cc1c(C(=O)O)cc(Cl)c2c1O[C@](C)(C1CCC(N3CC(F)(F)C3)CC1)O2.
What is the InChIKey of (2S)-7-chloro-2-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid?
The InChIKey is ULMYWMWPPVILGW-GFJXOLGBSA-N. The full InChI is InChI=1S/C19H22ClF2NO4/c1-10-13(17(24)25)7-14(20)16-15(10)26-18(2,27-16)11-3-5-12(6-4-11)23-8-19(21,22)9-23/h7,11-12H,3-6,8-9H2,1-2H3,(H,24,25)/t11?,12?,18-/m0/s1.
What are the key properties of (2S)-7-chloro-2-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid?
(2S)-7-chloro-2-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid has a molecular weight of 401.84 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-chloro-2-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid is sourced from PubChem (CID 146192991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).