(3aR,6aS)-2-[(2,3-dichlorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol

C14H17Cl2NO — CID 138809540

IUPAC(3aR,6aS)-2-[(2,3-dichlorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
SMILESOC1C[C@@H]2CN(Cc3cccc(Cl)c3Cl)C[C@@H]2C1
InChIInChI=1S/C14H17Cl2NO/c15-13-3-1-2-9(14(13)16)6-17-7-10-4-12(18)5-11(10)8-17/h1-3,10-12,18H,4-8H2/t10-,11+,12?
InChIKeyYNNZWQASXHTFGD-FOSCPWQOSA-N
MW286.20 g/mol
LogP3.20
Rot. Bonds2

About (3aR,6aS)-2-[(2,3-dichlorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol

(3aR,6aS)-2-[(2,3-dichlorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol (PubChem CID 138809540) has the molecular formula C14H17Cl2NO and a molecular weight of 286.20 g/mol. Its IUPAC name is (3aR,6aS)-2-[(2,3-dichlorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol.

Molecular Properties

Compound Name(3aR,6aS)-2-[(2,3-dichlorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
PubChem CID138809540
Molecular FormulaC14H17Cl2NO
Molecular Weight286.20 g/mol
Exact Mass285.07
IUPAC Name(3aR,6aS)-2-[(2,3-dichlorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
SMILESOC1C[C@@H]2CN(Cc3cccc(Cl)c3Cl)C[C@@H]2C1
InChIInChI=1S/C14H17Cl2NO/c15-13-3-1-2-9(14(13)16)6-17-7-10-4-12(18)5-11(10)8-17/h1-3,10-12,18H,4-8H2/t10-,11+,12?
InChIKeyYNNZWQASXHTFGD-FOSCPWQOSA-N
XLogP3.20
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.20
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3aR,6aS)-2-[(2-phenylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
CID 138806797
1-[(2,3-dichlorophenyl)methyl]azetidine
CID 131042479
1-[(3R,4S)-1-[(2,3-dichlorophenyl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134697998
4-bromo-1-[(2,3-dichlorophenyl)methyl]piperidine
CID 107310040
3-chloro-1-[(2,3-dichlorophenyl)methyl]piperidine
CID 107309973
3-(chloromethyl)-1-[(2,3-dichlorophenyl)methyl]pyrrolidine
CID 107309985
(3S)-1-[(2,3-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 26458106
2-[1-[(2,3-dichlorophenyl)methyl]piperidin-3-yl]ethanol
CID 113346057
1-[(2,3-dichlorophenyl)methyl]piperidine-3-carboxamide;hydrochloride
CID 66770544
(3S)-1-[(2,3-dichlorophenyl)methyl]-3-(methoxymethyl)pyrrolidine
CID 99930436
1-[(2,3-dichlorophenyl)methyl]-3-methylpiperidin-4-amine
CID 79879944
3-[(2,3-dichlorophenyl)methyl]cyclopentan-1-ol
CID 107310340

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-[(2,3-dichlorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol?
The IUPAC name of (3aR,6aS)-2-[(2,3-dichlorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol (CID 138809540) is (3aR,6aS)-2-[(2,3-dichlorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol.
What is the SMILES notation for (3aR,6aS)-2-[(2,3-dichlorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol?
The canonical SMILES for (3aR,6aS)-2-[(2,3-dichlorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol is OC1C[C@@H]2CN(Cc3cccc(Cl)c3Cl)C[C@@H]2C1.
What is the InChIKey of (3aR,6aS)-2-[(2,3-dichlorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol?
The InChIKey is YNNZWQASXHTFGD-FOSCPWQOSA-N. The full InChI is InChI=1S/C14H17Cl2NO/c15-13-3-1-2-9(14(13)16)6-17-7-10-4-12(18)5-11(10)8-17/h1-3,10-12,18H,4-8H2/t10-,11+,12?.
What are the key properties of (3aR,6aS)-2-[(2,3-dichlorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol?
(3aR,6aS)-2-[(2,3-dichlorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol has a molecular weight of 286.20 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-[(2,3-dichlorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol is sourced from PubChem (CID 138809540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).