(3aS,6aR)-2-[1-oxo-1-(2-phenylanilino)propan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride

C23H27ClN2O3 — CID 120680739

IUPAC(3aS,6aR)-2-[1-oxo-1-(2-phenylanilino)propan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
SMILESCC(C(=O)Nc1ccccc1-c1ccccc1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1.Cl
InChIInChI=1S/C23H26N2O3.ClH/c1-16(25-14-18-10-7-13-23(18,15-25)22(27)28)21(26)24-20-12-6-5-11-19(20)17-8-3-2-4-9-17;/h2-6,8-9,11-12,16,18H,7,10,13-15H2,1H3,(H,24,26)(H,27,28);1H/t16?,18-,23+;/m0./s1
InChIKeyLJHNCVRHJCFAGW-BPQBSOHESA-N
MW414.93 g/mol
LogP4.29
Rot. Bonds5

About (3aS,6aR)-2-[1-oxo-1-(2-phenylanilino)propan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride

(3aS,6aR)-2-[1-oxo-1-(2-phenylanilino)propan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride (PubChem CID 120680739) has the molecular formula C23H27ClN2O3 and a molecular weight of 414.93 g/mol. Its IUPAC name is (3aS,6aR)-2-[1-oxo-1-(2-phenylanilino)propan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3aS,6aR)-2-[1-oxo-1-(2-phenylanilino)propan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
PubChem CID120680739
Molecular FormulaC23H27ClN2O3
Molecular Weight414.93 g/mol
Exact Mass414.17
IUPAC Name(3aS,6aR)-2-[1-oxo-1-(2-phenylanilino)propan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
SMILESCC(C(=O)Nc1ccccc1-c1ccccc1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1.Cl
InChIInChI=1S/C23H26N2O3.ClH/c1-16(25-14-18-10-7-13-23(18,15-25)22(27)28)21(26)24-20-12-6-5-11-19(20)17-8-3-2-4-9-17;/h2-6,8-9,11-12,16,18H,7,10,13-15H2,1H3,(H,24,26)(H,27,28);1H/t16?,18-,23+;/m0./s1
InChIKeyLJHNCVRHJCFAGW-BPQBSOHESA-N
XLogP4.29
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.93
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3aS,6aR)-2-[1-oxo-1-(2-phenylanilino)propan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride with MolForge

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Related Compounds

(3aS,6aR)-2-[1-(2,6-difluoroanilino)-1-oxopropan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680055
(3aS,6aR)-2-[1-(4-bromoanilino)-1-oxopropan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680955
(3aS,6aR)-2-[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680093
(3aS,6aR)-2-[1-(4-methoxyanilino)-1-oxopropan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680192
(3aS,6aR)-2-[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680425
(3aS,6aR)-2-[1-oxo-1-(1-phenylbutylamino)propan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120680019
(3aS,6aR)-2-(1-phenylethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120680201
(3aS,6aR)-2-[1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120680160
oxalic acid;N-(2-phenylphenyl)-2-pyrrolidin-1-ylpropanamide
CID 171668760
(3aS,6aR)-2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-1-oxopropan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120681324
(3S,4S)-4-methyl-1-[1-oxo-1-(2-phenylanilino)propan-2-yl]pyrrolidine-3-carboxylic acid
CID 122120956
N-(2-phenylphenyl)-2-(1,4-thiazepan-4-yl)propanamide
CID 42962435

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[1-oxo-1-(2-phenylanilino)propan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride?
The IUPAC name of (3aS,6aR)-2-[1-oxo-1-(2-phenylanilino)propan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride (CID 120680739) is (3aS,6aR)-2-[1-oxo-1-(2-phenylanilino)propan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride.
What is the SMILES notation for (3aS,6aR)-2-[1-oxo-1-(2-phenylanilino)propan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride?
The canonical SMILES for (3aS,6aR)-2-[1-oxo-1-(2-phenylanilino)propan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride is CC(C(=O)Nc1ccccc1-c1ccccc1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1.Cl.
What is the InChIKey of (3aS,6aR)-2-[1-oxo-1-(2-phenylanilino)propan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride?
The InChIKey is LJHNCVRHJCFAGW-BPQBSOHESA-N. The full InChI is InChI=1S/C23H26N2O3.ClH/c1-16(25-14-18-10-7-13-23(18,15-25)22(27)28)21(26)24-20-12-6-5-11-19(20)17-8-3-2-4-9-17;/h2-6,8-9,11-12,16,18H,7,10,13-15H2,1H3,(H,24,26)(H,27,28);1H/t16?,18-,23+;/m0./s1.
What are the key properties of (3aS,6aR)-2-[1-oxo-1-(2-phenylanilino)propan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride?
(3aS,6aR)-2-[1-oxo-1-(2-phenylanilino)propan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride has a molecular weight of 414.93 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[1-oxo-1-(2-phenylanilino)propan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride is sourced from PubChem (CID 120680739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).