(3aS,6aR)-5-[(2-chlorophenyl)methoxy]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole

C14H18ClNO — CID 138562996

IUPAC(3aS,6aR)-5-[(2-chlorophenyl)methoxy]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole
SMILESClc1ccccc1COC1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C14H18ClNO/c15-14-4-2-1-3-10(14)9-17-13-5-11-7-16-8-12(11)6-13/h1-4,11-13,16H,5-9H2/t11-,12+,13?
InChIKeyDTLHYGGCEIBQBY-FUNVUKJBSA-N
MW251.76 g/mol
LogP2.85
Rot. Bonds3

About (3aS,6aR)-5-[(2-chlorophenyl)methoxy]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole

(3aS,6aR)-5-[(2-chlorophenyl)methoxy]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole (PubChem CID 138562996) has the molecular formula C14H18ClNO and a molecular weight of 251.76 g/mol. Its IUPAC name is (3aS,6aR)-5-[(2-chlorophenyl)methoxy]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole.

Molecular Properties

Compound Name(3aS,6aR)-5-[(2-chlorophenyl)methoxy]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole
PubChem CID138562996
Molecular FormulaC14H18ClNO
Molecular Weight251.76 g/mol
Exact Mass251.11
IUPAC Name(3aS,6aR)-5-[(2-chlorophenyl)methoxy]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole
SMILESClc1ccccc1COC1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C14H18ClNO/c15-14-4-2-1-3-10(14)9-17-13-5-11-7-16-8-12(11)6-13/h1-4,11-13,16H,5-9H2/t11-,12+,13?
InChIKeyDTLHYGGCEIBQBY-FUNVUKJBSA-N
XLogP2.85
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(2-chlorophenyl)methoxy]pyrrolidin-3-ol
CID 63701872
3-[(2-chlorophenyl)methoxymethyl]pyrrolidine
CID 56829907
(3R)-3-[(2-chlorophenyl)methoxymethyl]pyrrolidine
CID 86320752
3-[(2,3-dichlorophenyl)methoxy]cyclobutan-1-amine
CID 107307010
3-[(2,3-dichlorophenyl)methoxy]piperidine
CID 107306986
(3aS,6aR)-5-[[3-(trifluoromethyl)phenyl]methoxy]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole
CID 135388155
3-[(2-chlorophenyl)methoxy]-2-methoxycyclobutan-1-amine
CID 104674447
1-chloro-2-[(3-chloro-2-ethoxycyclobutyl)oxymethyl]benzene
CID 104675600
4-[(3-chloro-2-fluorophenyl)methoxy]piperidine
CID 103695215
1-(3-chloro-2-methylphenyl)sulfonyl-3-[(2-chlorophenyl)methoxy]azetidine
CID 46354306
(2-chlorophenyl)methyl trimethyl silicate
CID 174982412
5-[3-(azetidin-3-yloxymethyl)-4-chlorophenyl]-2-chloropyridine
CID 87630915

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-[(2-chlorophenyl)methoxy]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole?
The IUPAC name of (3aS,6aR)-5-[(2-chlorophenyl)methoxy]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole (CID 138562996) is (3aS,6aR)-5-[(2-chlorophenyl)methoxy]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole.
What is the SMILES notation for (3aS,6aR)-5-[(2-chlorophenyl)methoxy]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole?
The canonical SMILES for (3aS,6aR)-5-[(2-chlorophenyl)methoxy]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole is Clc1ccccc1COC1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of (3aS,6aR)-5-[(2-chlorophenyl)methoxy]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole?
The InChIKey is DTLHYGGCEIBQBY-FUNVUKJBSA-N. The full InChI is InChI=1S/C14H18ClNO/c15-14-4-2-1-3-10(14)9-17-13-5-11-7-16-8-12(11)6-13/h1-4,11-13,16H,5-9H2/t11-,12+,13?.
What are the key properties of (3aS,6aR)-5-[(2-chlorophenyl)methoxy]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole?
(3aS,6aR)-5-[(2-chlorophenyl)methoxy]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole has a molecular weight of 251.76 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-[(2-chlorophenyl)methoxy]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole is sourced from PubChem (CID 138562996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).