(3aR,5R)-5-(cyclopropylmethoxy)-3a-(3,4-dichlorophenyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole

C17H21Cl2NO — CID 66837651

IUPAC(3aR,5R)-5-(cyclopropylmethoxy)-3a-(3,4-dichlorophenyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESClc1ccc([C@]23CNCC2C[C@@H](OCC2CC2)C3)cc1Cl
InChIInChI=1S/C17H21Cl2NO/c18-15-4-3-12(6-16(15)19)17-7-14(21-9-11-1-2-11)5-13(17)8-20-10-17/h3-4,6,11,13-14,20H,1-2,5,7-10H2/t13?,14-,17+/m1/s1
InChIKeyPLVKPGPXFAELSX-ROFXEPAZSA-N
MW326.27 g/mol
LogP4.04
Rot. Bonds4

About (3aR,5R)-5-(cyclopropylmethoxy)-3a-(3,4-dichlorophenyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole

(3aR,5R)-5-(cyclopropylmethoxy)-3a-(3,4-dichlorophenyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (PubChem CID 66837651) has the molecular formula C17H21Cl2NO and a molecular weight of 326.27 g/mol. Its IUPAC name is (3aR,5R)-5-(cyclopropylmethoxy)-3a-(3,4-dichlorophenyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.

Molecular Properties

Compound Name(3aR,5R)-5-(cyclopropylmethoxy)-3a-(3,4-dichlorophenyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
PubChem CID66837651
Molecular FormulaC17H21Cl2NO
Molecular Weight326.27 g/mol
Exact Mass325.10
IUPAC Name(3aR,5R)-5-(cyclopropylmethoxy)-3a-(3,4-dichlorophenyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESClc1ccc([C@]23CNCC2C[C@@H](OCC2CC2)C3)cc1Cl
InChIInChI=1S/C17H21Cl2NO/c18-15-4-3-12(6-16(15)19)17-7-14(21-9-11-1-2-11)5-13(17)8-20-10-17/h3-4,6,11,13-14,20H,1-2,5,7-10H2/t13?,14-,17+/m1/s1
InChIKeyPLVKPGPXFAELSX-ROFXEPAZSA-N
XLogP4.04
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.27
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R)-5-(cyclopropylmethoxy)-3a-(3,4-dichlorophenyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The IUPAC name of (3aR,5R)-5-(cyclopropylmethoxy)-3a-(3,4-dichlorophenyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (CID 66837651) is (3aR,5R)-5-(cyclopropylmethoxy)-3a-(3,4-dichlorophenyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.
What is the SMILES notation for (3aR,5R)-5-(cyclopropylmethoxy)-3a-(3,4-dichlorophenyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The canonical SMILES for (3aR,5R)-5-(cyclopropylmethoxy)-3a-(3,4-dichlorophenyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is Clc1ccc([C@]23CNCC2C[C@@H](OCC2CC2)C3)cc1Cl.
What is the InChIKey of (3aR,5R)-5-(cyclopropylmethoxy)-3a-(3,4-dichlorophenyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The InChIKey is PLVKPGPXFAELSX-ROFXEPAZSA-N. The full InChI is InChI=1S/C17H21Cl2NO/c18-15-4-3-12(6-16(15)19)17-7-14(21-9-11-1-2-11)5-13(17)8-20-10-17/h3-4,6,11,13-14,20H,1-2,5,7-10H2/t13?,14-,17+/m1/s1.
What are the key properties of (3aR,5R)-5-(cyclopropylmethoxy)-3a-(3,4-dichlorophenyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
(3aR,5R)-5-(cyclopropylmethoxy)-3a-(3,4-dichlorophenyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole has a molecular weight of 326.27 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R)-5-(cyclopropylmethoxy)-3a-(3,4-dichlorophenyl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is sourced from PubChem (CID 66837651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).