2-[[(3aS,9aR)-5,8-difluoro-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrol-2-yl]methyl]-3-chlorobenzoic acid

C18H14ClF2NO4 — CID 136583273

IUPAC2-[[(3aS,9aR)-5,8-difluoro-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrol-2-yl]methyl]-3-chlorobenzoic acid
SMILESO=C(O)c1cccc(Cl)c1CN1C[C@@H]2Oc3c(F)ccc(F)c3O[C@@H]2C1
InChIInChI=1S/C18H14ClF2NO4/c19-11-3-1-2-9(18(23)24)10(11)6-22-7-14-15(8-22)26-17-13(21)5-4-12(20)16(17)25-14/h1-5,14-15H,6-8H2,(H,23,24)/t14-,15+
InChIKeyRKPVDVRXVNXZFO-GASCZTMLSA-N
MW381.76 g/mol
LogP3.34
Rot. Bonds3

About 2-[[(3aS,9aR)-5,8-difluoro-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrol-2-yl]methyl]-3-chlorobenzoic acid

2-[[(3aS,9aR)-5,8-difluoro-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrol-2-yl]methyl]-3-chlorobenzoic acid (PubChem CID 136583273) has the molecular formula C18H14ClF2NO4 and a molecular weight of 381.76 g/mol. Its IUPAC name is 2-[[(3aS,9aR)-5,8-difluoro-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrol-2-yl]methyl]-3-chlorobenzoic acid.

Molecular Properties

Compound Name2-[[(3aS,9aR)-5,8-difluoro-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrol-2-yl]methyl]-3-chlorobenzoic acid
PubChem CID136583273
Molecular FormulaC18H14ClF2NO4
Molecular Weight381.76 g/mol
Exact Mass381.06
IUPAC Name2-[[(3aS,9aR)-5,8-difluoro-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrol-2-yl]methyl]-3-chlorobenzoic acid
SMILESO=C(O)c1cccc(Cl)c1CN1C[C@@H]2Oc3c(F)ccc(F)c3O[C@@H]2C1
InChIInChI=1S/C18H14ClF2NO4/c19-11-3-1-2-9(18(23)24)10(11)6-22-7-14-15(8-22)26-17-13(21)5-4-12(20)16(17)25-14/h1-5,14-15H,6-8H2,(H,23,24)/t14-,15+
InChIKeyRKPVDVRXVNXZFO-GASCZTMLSA-N
XLogP3.34
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.76
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[(3aS,9aR)-5,8-difluoro-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrol-2-yl]methyl]-3-chlorobenzoic acid with MolForge

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Related Compounds

3-[[(3aR,9aS)-5,8-difluoro-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrol-2-yl]methyl]furan-2-carboxylic acid
CID 167963621
(2S,6S)-4-[(2-chloro-6-fluorophenyl)methyl]-2,6-dimethylmorpholine
CID 757782
(3aR,9aR)-2-benzyl-5-fluoro-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrole;hydrochloride
CID 67880524
[4-[(2-chloro-6-fluorophenyl)methyl]morpholin-2-yl]-pyrrolidin-1-ylmethanone
CID 155800553
3-chloro-2-[[4-(4-methylpyrimidin-2-yl)piperidin-1-yl]methyl]benzoic acid
CID 138021497
(3aS,6aR)-5-[(2-chloro-6-fluorophenyl)methyl]-3-(2-piperidin-1-ylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 25479964
[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 25249332
1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidine-3-carboxamide
CID 68537453
3-chloro-2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]benzoic acid
CID 136550573
3-chloro-2-[[4-(1-methylpyrazol-3-yl)piperidin-1-yl]methyl]benzoic acid
CID 138028787
1-[1-[(2-chloro-6-fluorophenyl)methyl]azetidin-3-yl]triazole-4-carboxylic acid
CID 79311302
3-chloro-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzoic acid
CID 136550037

Frequently Asked Questions

What is the IUPAC name of 2-[[(3aS,9aR)-5,8-difluoro-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrol-2-yl]methyl]-3-chlorobenzoic acid?
The IUPAC name of 2-[[(3aS,9aR)-5,8-difluoro-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrol-2-yl]methyl]-3-chlorobenzoic acid (CID 136583273) is 2-[[(3aS,9aR)-5,8-difluoro-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrol-2-yl]methyl]-3-chlorobenzoic acid.
What is the SMILES notation for 2-[[(3aS,9aR)-5,8-difluoro-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrol-2-yl]methyl]-3-chlorobenzoic acid?
The canonical SMILES for 2-[[(3aS,9aR)-5,8-difluoro-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrol-2-yl]methyl]-3-chlorobenzoic acid is O=C(O)c1cccc(Cl)c1CN1C[C@@H]2Oc3c(F)ccc(F)c3O[C@@H]2C1.
What is the InChIKey of 2-[[(3aS,9aR)-5,8-difluoro-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrol-2-yl]methyl]-3-chlorobenzoic acid?
The InChIKey is RKPVDVRXVNXZFO-GASCZTMLSA-N. The full InChI is InChI=1S/C18H14ClF2NO4/c19-11-3-1-2-9(18(23)24)10(11)6-22-7-14-15(8-22)26-17-13(21)5-4-12(20)16(17)25-14/h1-5,14-15H,6-8H2,(H,23,24)/t14-,15+.
What are the key properties of 2-[[(3aS,9aR)-5,8-difluoro-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrol-2-yl]methyl]-3-chlorobenzoic acid?
2-[[(3aS,9aR)-5,8-difluoro-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrol-2-yl]methyl]-3-chlorobenzoic acid has a molecular weight of 381.76 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aS,9aR)-5,8-difluoro-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrol-2-yl]methyl]-3-chlorobenzoic acid is sourced from PubChem (CID 136583273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).