(3aR,6aS)-5-[1-(4-chlorophenyl)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

C15H21ClN2 — CID 114042222

IUPAC(3aR,6aS)-5-[1-(4-chlorophenyl)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCC(c1ccc(Cl)cc1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C15H21ClN2/c1-2-15(11-3-5-14(16)6-4-11)18-9-12-7-17-8-13(12)10-18/h3-6,12-13,15,17H,2,7-10H2,1H3/t12-,13+,15?
InChIKeyFKMCSTDXVXRNHZ-NNQSOWQGSA-N
MW264.80 g/mol
LogP2.94
Rot. Bonds3

About (3aR,6aS)-5-[1-(4-chlorophenyl)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

(3aR,6aS)-5-[1-(4-chlorophenyl)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 114042222) has the molecular formula C15H21ClN2 and a molecular weight of 264.80 g/mol. Its IUPAC name is (3aR,6aS)-5-[1-(4-chlorophenyl)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aR,6aS)-5-[1-(4-chlorophenyl)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID114042222
Molecular FormulaC15H21ClN2
Molecular Weight264.80 g/mol
Exact Mass264.14
IUPAC Name(3aR,6aS)-5-[1-(4-chlorophenyl)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCC(c1ccc(Cl)cc1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C15H21ClN2/c1-2-15(11-3-5-14(16)6-4-11)18-9-12-7-17-8-13(12)10-18/h3-6,12-13,15,17H,2,7-10H2,1H3/t12-,13+,15?
InChIKeyFKMCSTDXVXRNHZ-NNQSOWQGSA-N
XLogP2.94
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.80
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-[1-(4-methylphenyl)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66211953
(3aR,6aS)-5-[1-(4-fluorophenyl)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 114042211
1-[1-(4-chlorophenyl)propyl]-3-methylpiperazine
CID 65418511
5-[1-(4-chlorophenyl)propan-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 114081357
(3S,4R)-1-[(1R)-1-(4-chlorophenyl)propyl]-N,N,4-trimethylpyrrolidin-3-amine
CID 100904795
1-[(1R)-1-(4-chlorophenyl)propyl]-4-methylpiperidine
CID 92967683
1-[1-(4-chlorophenyl)propyl]-4-methylpiperidine;hydrochloride
CID 3056499
1-[1-(4-chlorophenyl)propyl]piperidin-4-amine;hydrochloride
CID 119908754
(3aR,6aS)-5-[1-(4-iodophenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 114083159
4-ethyl-5-[1-(4-fluorophenyl)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66208105
5-[1-(2,5-dichlorophenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66211770
5-[bis(4-chlorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;tert-butyl 2-[bis(4-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 158002152

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-[1-(4-chlorophenyl)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of (3aR,6aS)-5-[1-(4-chlorophenyl)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 114042222) is (3aR,6aS)-5-[1-(4-chlorophenyl)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for (3aR,6aS)-5-[1-(4-chlorophenyl)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3aR,6aS)-5-[1-(4-chlorophenyl)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is CCC(c1ccc(Cl)cc1)N1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of (3aR,6aS)-5-[1-(4-chlorophenyl)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is FKMCSTDXVXRNHZ-NNQSOWQGSA-N. The full InChI is InChI=1S/C15H21ClN2/c1-2-15(11-3-5-14(16)6-4-11)18-9-12-7-17-8-13(12)10-18/h3-6,12-13,15,17H,2,7-10H2,1H3/t12-,13+,15?.
What are the key properties of (3aR,6aS)-5-[1-(4-chlorophenyl)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
(3aR,6aS)-5-[1-(4-chlorophenyl)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 264.80 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-[1-(4-chlorophenyl)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 114042222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).