1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-4-methylcyclohexane-1-carbaldehyde

C16H27NO — CID 113336149

IUPAC1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-4-methylcyclohexane-1-carbaldehyde
SMILESCC1CCC(C=O)(CN2CC3CCCC3C2)CC1
InChIInChI=1S/C16H27NO/c1-13-5-7-16(12-18,8-6-13)11-17-9-14-3-2-4-15(14)10-17/h12-15H,2-11H2,1H3
InChIKeyMMHVSNIZCAPTKB-UHFFFAOYSA-N
MW249.40 g/mol
LogP3.11
Rot. Bonds3

About 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-4-methylcyclohexane-1-carbaldehyde

1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-4-methylcyclohexane-1-carbaldehyde (PubChem CID 113336149) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-4-methylcyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-4-methylcyclohexane-1-carbaldehyde
PubChem CID113336149
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-4-methylcyclohexane-1-carbaldehyde
SMILESCC1CCC(C=O)(CN2CC3CCCC3C2)CC1
InChIInChI=1S/C16H27NO/c1-13-5-7-16(12-18,8-6-13)11-17-9-14-3-2-4-15(14)10-17/h12-15H,2-11H2,1H3
InChIKeyMMHVSNIZCAPTKB-UHFFFAOYSA-N
XLogP3.11
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)oxane-4-carbaldehyde
CID 115561822
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)oxolane-3-carbaldehyde
CID 115561832
N-[[1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-4-methylcyclohexyl]methyl]cyclopropanamine
CID 115561867
4-[(3,4-dimethylpyrrolidin-1-yl)methyl]oxane-4-carbaldehyde
CID 79183741
1-(pyrrolidin-1-ylmethyl)cyclobutane-1-carbaldehyde
CID 143181443
1-(2-hydroxypropyl)-4-methylcyclohexane-1-carbaldehyde
CID 130630803
4-methyl-1-(3-methylbut-2-enyl)cyclohexane-1-carbaldehyde
CID 130743601
1-[(2-methylmorpholin-4-yl)methyl]cyclohexane-1-carbaldehyde
CID 62276743
N-[[1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)cyclopentyl]methyl]ethanamine
CID 113336169
1-cyclobutyl-4-methylcyclohexane-1-carbaldehyde
CID 131027775
3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]oxane-3-carbaldehyde
CID 104960586
1-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carbaldehyde
CID 114800018

Frequently Asked Questions

What is the IUPAC name of 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-4-methylcyclohexane-1-carbaldehyde?
The IUPAC name of 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-4-methylcyclohexane-1-carbaldehyde (CID 113336149) is 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-4-methylcyclohexane-1-carbaldehyde.
What is the SMILES notation for 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-4-methylcyclohexane-1-carbaldehyde?
The canonical SMILES for 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-4-methylcyclohexane-1-carbaldehyde is CC1CCC(C=O)(CN2CC3CCCC3C2)CC1.
What is the InChIKey of 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-4-methylcyclohexane-1-carbaldehyde?
The InChIKey is MMHVSNIZCAPTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO/c1-13-5-7-16(12-18,8-6-13)11-17-9-14-3-2-4-15(14)10-17/h12-15H,2-11H2,1H3.
What are the key properties of 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-4-methylcyclohexane-1-carbaldehyde?
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-4-methylcyclohexane-1-carbaldehyde has a molecular weight of 249.40 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-4-methylcyclohexane-1-carbaldehyde is sourced from PubChem (CID 113336149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).