(3aS,6aR)-2-[2-[[1-(4-fluorophenyl)-2-methylpropyl]amino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C20H27FN2O3 — CID 120680177

IUPAC(3aS,6aR)-2-[2-[[1-(4-fluorophenyl)-2-methylpropyl]amino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCC(C)C(NC(=O)CN1C[C@@H]2CCC[C@@]2(C(=O)O)C1)c1ccc(F)cc1
InChIInChI=1S/C20H27FN2O3/c1-13(2)18(14-5-7-16(21)8-6-14)22-17(24)11-23-10-15-4-3-9-20(15,12-23)19(25)26/h5-8,13,15,18H,3-4,9-12H2,1-2H3,(H,22,24)(H,25,26)/t15-,18?,20+/m0/s1
InChIKeyPTCISARLGIXRRM-BEHPGTHXSA-N
MW362.45 g/mol
LogP2.83
Rot. Bonds6

About (3aS,6aR)-2-[2-[[1-(4-fluorophenyl)-2-methylpropyl]amino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-[2-[[1-(4-fluorophenyl)-2-methylpropyl]amino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 120680177) has the molecular formula C20H27FN2O3 and a molecular weight of 362.45 g/mol. Its IUPAC name is (3aS,6aR)-2-[2-[[1-(4-fluorophenyl)-2-methylpropyl]amino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[2-[[1-(4-fluorophenyl)-2-methylpropyl]amino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID120680177
Molecular FormulaC20H27FN2O3
Molecular Weight362.45 g/mol
Exact Mass362.20
IUPAC Name(3aS,6aR)-2-[2-[[1-(4-fluorophenyl)-2-methylpropyl]amino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCC(C)C(NC(=O)CN1C[C@@H]2CCC[C@@]2(C(=O)O)C1)c1ccc(F)cc1
InChIInChI=1S/C20H27FN2O3/c1-13(2)18(14-5-7-16(21)8-6-14)22-17(24)11-23-10-15-4-3-9-20(15,12-23)19(25)26/h5-8,13,15,18H,3-4,9-12H2,1-2H3,(H,22,24)(H,25,26)/t15-,18?,20+/m0/s1
InChIKeyPTCISARLGIXRRM-BEHPGTHXSA-N
XLogP2.83
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[2-[[1-(4-fluorophenyl)-2-methylpropyl]amino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[2-[[1-(4-fluorophenyl)-2-methylpropyl]amino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 120680177) is (3aS,6aR)-2-[2-[[1-(4-fluorophenyl)-2-methylpropyl]amino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[2-[[1-(4-fluorophenyl)-2-methylpropyl]amino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[2-[[1-(4-fluorophenyl)-2-methylpropyl]amino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is CC(C)C(NC(=O)CN1C[C@@H]2CCC[C@@]2(C(=O)O)C1)c1ccc(F)cc1.
What is the InChIKey of (3aS,6aR)-2-[2-[[1-(4-fluorophenyl)-2-methylpropyl]amino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is PTCISARLGIXRRM-BEHPGTHXSA-N. The full InChI is InChI=1S/C20H27FN2O3/c1-13(2)18(14-5-7-16(21)8-6-14)22-17(24)11-23-10-15-4-3-9-20(15,12-23)19(25)26/h5-8,13,15,18H,3-4,9-12H2,1-2H3,(H,22,24)(H,25,26)/t15-,18?,20+/m0/s1.
What are the key properties of (3aS,6aR)-2-[2-[[1-(4-fluorophenyl)-2-methylpropyl]amino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[2-[[1-(4-fluorophenyl)-2-methylpropyl]amino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 362.45 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[2-[[1-(4-fluorophenyl)-2-methylpropyl]amino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 120680177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).