(3aS,6aR)-2-[[2-(4-fluorophenyl)oxan-4-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C20H25FN2O4 — CID 122009824

IUPAC(3aS,6aR)-2-[[2-(4-fluorophenyl)oxan-4-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(NC1CCOC(c2ccc(F)cc2)C1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C20H25FN2O4/c21-15-5-3-13(4-6-15)17-10-16(7-9-27-17)22-19(26)23-11-14-2-1-8-20(14,12-23)18(24)25/h3-6,14,16-17H,1-2,7-12H2,(H,22,26)(H,24,25)/t14-,16?,17?,20+/m0/s1
InChIKeyXTMAQBPSNQCOBM-CYKOAPEFSA-N
MW376.43 g/mol
LogP2.94
Rot. Bonds3

About (3aS,6aR)-2-[[2-(4-fluorophenyl)oxan-4-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-[[2-(4-fluorophenyl)oxan-4-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122009824) has the molecular formula C20H25FN2O4 and a molecular weight of 376.43 g/mol. Its IUPAC name is (3aS,6aR)-2-[[2-(4-fluorophenyl)oxan-4-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[[2-(4-fluorophenyl)oxan-4-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122009824
Molecular FormulaC20H25FN2O4
Molecular Weight376.43 g/mol
Exact Mass376.18
IUPAC Name(3aS,6aR)-2-[[2-(4-fluorophenyl)oxan-4-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(NC1CCOC(c2ccc(F)cc2)C1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C20H25FN2O4/c21-15-5-3-13(4-6-15)17-10-16(7-9-27-17)22-19(26)23-11-14-2-1-8-20(14,12-23)18(24)25/h3-6,14,16-17H,1-2,7-12H2,(H,22,26)(H,24,25)/t14-,16?,17?,20+/m0/s1
InChIKeyXTMAQBPSNQCOBM-CYKOAPEFSA-N
XLogP2.94
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3aS,6aR)-2-[[2-(4-fluorophenyl)oxan-4-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

(3aS,6aR)-2-[(2-propan-2-yloxan-4-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122008815
(3aS,6aR)-2-(5-oxaspiro[3.5]nonan-8-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122007075
(3aS,6aR)-2-[(6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122008510
(3aS,6aR)-2-[(3-tert-butylcyclobutyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122015426
(3aS,6aR)-2-[[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122012929
(3aS,6aR)-2-[(3,5-difluorophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122075019
(3aS,6aR)-2-[[1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122013625
(3aS,6aR)-2-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122012093
(3aS,6aR)-2-[[(1R,2S)-2-cyclopropylcyclopropyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122012787
(3aS,6aR)-2-[(1,1-dioxothian-3-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122008854
4-[[2-(4-fluorophenyl)oxan-4-yl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122009820
(3aS,6aR)-2-(ethylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122052749

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[[2-(4-fluorophenyl)oxan-4-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[[2-(4-fluorophenyl)oxan-4-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122009824) is (3aS,6aR)-2-[[2-(4-fluorophenyl)oxan-4-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[[2-(4-fluorophenyl)oxan-4-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[[2-(4-fluorophenyl)oxan-4-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is O=C(NC1CCOC(c2ccc(F)cc2)C1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aR)-2-[[2-(4-fluorophenyl)oxan-4-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is XTMAQBPSNQCOBM-CYKOAPEFSA-N. The full InChI is InChI=1S/C20H25FN2O4/c21-15-5-3-13(4-6-15)17-10-16(7-9-27-17)22-19(26)23-11-14-2-1-8-20(14,12-23)18(24)25/h3-6,14,16-17H,1-2,7-12H2,(H,22,26)(H,24,25)/t14-,16?,17?,20+/m0/s1.
What are the key properties of (3aS,6aR)-2-[[2-(4-fluorophenyl)oxan-4-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[[2-(4-fluorophenyl)oxan-4-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 376.43 g/mol, XLogP of 2.94, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[[2-(4-fluorophenyl)oxan-4-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122009824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).