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

C16H22ClNO3 — CID 138808583

IUPAC(3aS,6aR)-2-[(5-chloro-2,3-dimethoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
SMILESCOc1cc(Cl)cc(CN2C[C@H]3CC(O)C[C@H]3C2)c1OC
InChIInChI=1S/C16H22ClNO3/c1-20-15-6-13(17)3-12(16(15)21-2)9-18-7-10-4-14(19)5-11(10)8-18/h3,6,10-11,14,19H,4-5,7-9H2,1-2H3/t10-,11+,14?
InChIKeyAQSBMBXAGYGUGA-BVUQATHDSA-N
MW311.81 g/mol
LogP2.56
Rot. Bonds4

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

(3aS,6aR)-2-[(5-chloro-2,3-dimethoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol (PubChem CID 138808583) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is (3aS,6aR)-2-[(5-chloro-2,3-dimethoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol.

Molecular Properties

Compound Name(3aS,6aR)-2-[(5-chloro-2,3-dimethoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
PubChem CID138808583
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC Name(3aS,6aR)-2-[(5-chloro-2,3-dimethoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
SMILESCOc1cc(Cl)cc(CN2C[C@H]3CC(O)C[C@H]3C2)c1OC
InChIInChI=1S/C16H22ClNO3/c1-20-15-6-13(17)3-12(16(15)21-2)9-18-7-10-4-14(19)5-11(10)8-18/h3,6,10-11,14,19H,4-5,7-9H2,1-2H3/t10-,11+,14?
InChIKeyAQSBMBXAGYGUGA-BVUQATHDSA-N
XLogP2.56
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,6aR)-2-[(5-chloro-2,3-dimethoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol with MolForge

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Related Compounds

(3S,4R)-9-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
CID 165427198
(3aS,6aR)-2-[(2-fluoro-5-methoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
CID 138807884
(1R,5S)-3-[(5-chloro-2,3-dimethoxyphenyl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 133127532
N-[[1-[(5-chloro-2,3-dimethoxyphenyl)methyl]pyrrolidin-3-yl]methyl]acetamide
CID 56704279
2-[4-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-cyclohexylpiperazin-2-yl]ethanol
CID 45184666
(3aS,4S,7aR)-2-[(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)methyl]-4-ethyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
CID 163319130
(3S,4R)-1-[(5-chloro-2,3-dimethoxyphenyl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 70755683
9-[(5-chloro-2,3-dimethoxyphenyl)methyl]-3-oxa-9-azaspiro[5.5]undecane
CID 74233749
1-[(5-chloro-2-cyclobutyloxy-3-methoxyphenyl)methyl]piperazine
CID 117495714
(3R,4R)-1-[(3,5-dichloro-2-methoxyphenyl)methyl]-4-(hydroxymethyl)piperidin-3-ol
CID 155493220
[4-[(5-chloro-2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 77084550
[4-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]-1,4-oxazepan-6-yl]methanol
CID 70785122

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[(5-chloro-2,3-dimethoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol?
The IUPAC name of (3aS,6aR)-2-[(5-chloro-2,3-dimethoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol (CID 138808583) is (3aS,6aR)-2-[(5-chloro-2,3-dimethoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol.
What is the SMILES notation for (3aS,6aR)-2-[(5-chloro-2,3-dimethoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol?
The canonical SMILES for (3aS,6aR)-2-[(5-chloro-2,3-dimethoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol is COc1cc(Cl)cc(CN2C[C@H]3CC(O)C[C@H]3C2)c1OC.
What is the InChIKey of (3aS,6aR)-2-[(5-chloro-2,3-dimethoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol?
The InChIKey is AQSBMBXAGYGUGA-BVUQATHDSA-N. The full InChI is InChI=1S/C16H22ClNO3/c1-20-15-6-13(17)3-12(16(15)21-2)9-18-7-10-4-14(19)5-11(10)8-18/h3,6,10-11,14,19H,4-5,7-9H2,1-2H3/t10-,11+,14?.
What are the key properties of (3aS,6aR)-2-[(5-chloro-2,3-dimethoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol?
(3aS,6aR)-2-[(5-chloro-2,3-dimethoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol has a molecular weight of 311.81 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[(5-chloro-2,3-dimethoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol is sourced from PubChem (CID 138808583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).