(3aS,6aR)-2-[(5-fluoro-3-methyl-2-oxo-1,3-benzoxazol-6-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C17H18FN3O5 — CID 122095206

IUPAC(3aS,6aR)-2-[(5-fluoro-3-methyl-2-oxo-1,3-benzoxazol-6-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCn1c(=O)oc2cc(NC(=O)N3C[C@@H]4CCC[C@@]4(C(=O)O)C3)c(F)cc21
InChIInChI=1S/C17H18FN3O5/c1-20-12-5-10(18)11(6-13(12)26-16(20)25)19-15(24)21-7-9-3-2-4-17(9,8-21)14(22)23/h5-6,9H,2-4,7-8H2,1H3,(H,19,24)(H,22,23)/t9-,17+/m0/s1
InChIKeyNBVZAUUNWDTYAG-HUTHGQBESA-N
MW363.35 g/mol
LogP1.99
Rot. Bonds2

About (3aS,6aR)-2-[(5-fluoro-3-methyl-2-oxo-1,3-benzoxazol-6-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-[(5-fluoro-3-methyl-2-oxo-1,3-benzoxazol-6-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122095206) has the molecular formula C17H18FN3O5 and a molecular weight of 363.35 g/mol. Its IUPAC name is (3aS,6aR)-2-[(5-fluoro-3-methyl-2-oxo-1,3-benzoxazol-6-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[(5-fluoro-3-methyl-2-oxo-1,3-benzoxazol-6-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122095206
Molecular FormulaC17H18FN3O5
Molecular Weight363.35 g/mol
Exact Mass363.12
IUPAC Name(3aS,6aR)-2-[(5-fluoro-3-methyl-2-oxo-1,3-benzoxazol-6-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCn1c(=O)oc2cc(NC(=O)N3C[C@@H]4CCC[C@@]4(C(=O)O)C3)c(F)cc21
InChIInChI=1S/C17H18FN3O5/c1-20-12-5-10(18)11(6-13(12)26-16(20)25)19-15(24)21-7-9-3-2-4-17(9,8-21)14(22)23/h5-6,9H,2-4,7-8H2,1H3,(H,19,24)(H,22,23)/t9-,17+/m0/s1
InChIKeyNBVZAUUNWDTYAG-HUTHGQBESA-N
XLogP1.99
TPSA104.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.35
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3aS,6aR)-2-[(2-fluoro-5-methoxyphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122086530
(3aS,6aR)-2-[(5-bromo-4-fluoro-2-methylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122091245
(3aS,6aR)-2-[(3,5-difluorophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122075019
(3aS,6aR)-2-[(2-methylsulfanylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073833
(3aS,6aR)-2-[(3,5-dimethylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073777
(3aS,6aR)-2-[(2-bromo-4-methylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073890
(3aS,6aR)-2-[(2-ethoxy-4-fluorophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122076626
(3aS,6aR)-2-[[4-fluoro-3-(methylsulfamoyl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122093217
(3aS,6aR)-2-[(4-chloro-2-methoxycarbonylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122087809
(3aS,6aR)-2-[(2-bromophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073423
(3aS,6aR)-2-[(3,4-dimethylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073465
(3aS,6aR)-2-[(4-chlorophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073559

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[(5-fluoro-3-methyl-2-oxo-1,3-benzoxazol-6-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[(5-fluoro-3-methyl-2-oxo-1,3-benzoxazol-6-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122095206) is (3aS,6aR)-2-[(5-fluoro-3-methyl-2-oxo-1,3-benzoxazol-6-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[(5-fluoro-3-methyl-2-oxo-1,3-benzoxazol-6-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[(5-fluoro-3-methyl-2-oxo-1,3-benzoxazol-6-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is Cn1c(=O)oc2cc(NC(=O)N3C[C@@H]4CCC[C@@]4(C(=O)O)C3)c(F)cc21.
What is the InChIKey of (3aS,6aR)-2-[(5-fluoro-3-methyl-2-oxo-1,3-benzoxazol-6-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is NBVZAUUNWDTYAG-HUTHGQBESA-N. The full InChI is InChI=1S/C17H18FN3O5/c1-20-12-5-10(18)11(6-13(12)26-16(20)25)19-15(24)21-7-9-3-2-4-17(9,8-21)14(22)23/h5-6,9H,2-4,7-8H2,1H3,(H,19,24)(H,22,23)/t9-,17+/m0/s1.
What are the key properties of (3aS,6aR)-2-[(5-fluoro-3-methyl-2-oxo-1,3-benzoxazol-6-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[(5-fluoro-3-methyl-2-oxo-1,3-benzoxazol-6-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 363.35 g/mol, XLogP of 1.99, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[(5-fluoro-3-methyl-2-oxo-1,3-benzoxazol-6-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122095206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).