1-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]cycloheptane-1-carbaldehyde

C14H25NO2 — CID 112628845

IUPAC1-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]cycloheptane-1-carbaldehyde
SMILESO=CC1(CN2CCC(CO)C2)CCCCCC1
InChIInChI=1S/C14H25NO2/c16-10-13-5-8-15(9-13)11-14(12-17)6-3-1-2-4-7-14/h12-13,16H,1-11H2
InChIKeyDGTLZRLXBQVNCS-UHFFFAOYSA-N
MW239.36 g/mol
LogP1.84
Rot. Bonds4

About 1-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]cycloheptane-1-carbaldehyde

1-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]cycloheptane-1-carbaldehyde (PubChem CID 112628845) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is 1-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]cycloheptane-1-carbaldehyde.

Molecular Properties

Compound Name1-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]cycloheptane-1-carbaldehyde
PubChem CID112628845
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Name1-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]cycloheptane-1-carbaldehyde
SMILESO=CC1(CN2CCC(CO)C2)CCCCCC1
InChIInChI=1S/C14H25NO2/c16-10-13-5-8-15(9-13)11-14(12-17)6-3-1-2-4-7-14/h12-13,16H,1-11H2
InChIKeyDGTLZRLXBQVNCS-UHFFFAOYSA-N
XLogP1.84
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]cycloheptane-1-carbaldehyde?
The IUPAC name of 1-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]cycloheptane-1-carbaldehyde (CID 112628845) is 1-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]cycloheptane-1-carbaldehyde.
What is the SMILES notation for 1-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]cycloheptane-1-carbaldehyde?
The canonical SMILES for 1-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]cycloheptane-1-carbaldehyde is O=CC1(CN2CCC(CO)C2)CCCCCC1.
What is the InChIKey of 1-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]cycloheptane-1-carbaldehyde?
The InChIKey is DGTLZRLXBQVNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO2/c16-10-13-5-8-15(9-13)11-14(12-17)6-3-1-2-4-7-14/h12-13,16H,1-11H2.
What are the key properties of 1-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]cycloheptane-1-carbaldehyde?
1-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]cycloheptane-1-carbaldehyde has a molecular weight of 239.36 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]cycloheptane-1-carbaldehyde is sourced from PubChem (CID 112628845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).