(3aS,6aR)-2-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C17H19F2NO5 — CID 122045387

IUPAC(3aS,6aR)-2-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(O)[C@@]12CCC[C@H]1CN(Cc1cc3c(cc1OC(F)F)OCO3)C2
InChIInChI=1S/C17H19F2NO5/c18-16(19)25-12-5-14-13(23-9-24-14)4-10(12)6-20-7-11-2-1-3-17(11,8-20)15(21)22/h4-5,11,16H,1-3,6-9H2,(H,21,22)/t11-,17+/m0/s1
InChIKeySLLUZZZIYZMDKT-APPDUMDISA-N
MW355.34 g/mol
LogP2.70
Rot. Bonds5

About (3aS,6aR)-2-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122045387) has the molecular formula C17H19F2NO5 and a molecular weight of 355.34 g/mol. Its IUPAC name is (3aS,6aR)-2-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122045387
Molecular FormulaC17H19F2NO5
Molecular Weight355.34 g/mol
Exact Mass355.12
IUPAC Name(3aS,6aR)-2-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(O)[C@@]12CCC[C@H]1CN(Cc1cc3c(cc1OC(F)F)OCO3)C2
InChIInChI=1S/C17H19F2NO5/c18-16(19)25-12-5-14-13(23-9-24-14)4-10(12)6-20-7-11-2-1-3-17(11,8-20)15(21)22/h4-5,11,16H,1-3,6-9H2,(H,21,22)/t11-,17+/m0/s1
InChIKeySLLUZZZIYZMDKT-APPDUMDISA-N
XLogP2.70
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3aS,6aR)-2-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045073
(3aR,7aR)-2-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154812274
(3aR,7aR)-2-[[2-(difluoromethoxy)phenyl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137341835
(3aS,6aR)-2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680676
(3aS,6aR)-2-[[2-(trifluoromethoxy)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045208
(3aS,6aR)-2-[2-[[4-(difluoromethoxy)phenyl]methylamino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120680843
(3aS,6aR)-2-[(3,5-dimethoxyphenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045076
(3aS,6aR)-2-[(4-fluoro-2-methylphenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045321
(3aR,7aR)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154807431
2-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-2,7-diazaspiro[4.4]nonane
CID 120908237
(3aS,6aR)-2-[(2-butoxyphenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045036
(3aS,6aR)-2-[(4-carbamoylphenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120681000

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122045387) is (3aS,6aR)-2-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is O=C(O)[C@@]12CCC[C@H]1CN(Cc1cc3c(cc1OC(F)F)OCO3)C2.
What is the InChIKey of (3aS,6aR)-2-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is SLLUZZZIYZMDKT-APPDUMDISA-N. The full InChI is InChI=1S/C17H19F2NO5/c18-16(19)25-12-5-14-13(23-9-24-14)4-10(12)6-20-7-11-2-1-3-17(11,8-20)15(21)22/h4-5,11,16H,1-3,6-9H2,(H,21,22)/t11-,17+/m0/s1.
What are the key properties of (3aS,6aR)-2-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 355.34 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122045387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).