3-cyclohexyl-1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one

C14H25NO2 — CID 129367659

IUPAC3-cyclohexyl-1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCC1CCCCC1)N1CC[C@H](CO)C1
InChIInChI=1S/C14H25NO2/c16-11-13-8-9-15(10-13)14(17)7-6-12-4-2-1-3-5-12/h12-13,16H,1-11H2/t13-/m0/s1
InChIKeyMGENFSXXIKPHOZ-ZDUSSCGKSA-N
MW239.36 g/mol
LogP2.19
Rot. Bonds4

About 3-cyclohexyl-1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one

3-cyclohexyl-1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 129367659) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is 3-cyclohexyl-1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-cyclohexyl-1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
PubChem CID129367659
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Name3-cyclohexyl-1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCC1CCCCC1)N1CC[C@H](CO)C1
InChIInChI=1S/C14H25NO2/c16-11-13-8-9-15(10-13)14(17)7-6-12-4-2-1-3-5-12/h12-13,16H,1-11H2/t13-/m0/s1
InChIKeyMGENFSXXIKPHOZ-ZDUSSCGKSA-N
XLogP2.19
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-cyclohexyl-1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one (CID 129367659) is 3-cyclohexyl-1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-cyclohexyl-1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-cyclohexyl-1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one is O=C(CCC1CCCCC1)N1CC[C@H](CO)C1.
What is the InChIKey of 3-cyclohexyl-1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is MGENFSXXIKPHOZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H25NO2/c16-11-13-8-9-15(10-13)14(17)7-6-12-4-2-1-3-5-12/h12-13,16H,1-11H2/t13-/m0/s1.
What are the key properties of 3-cyclohexyl-1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?
3-cyclohexyl-1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 239.36 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 129367659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).