[4,4-bis(hydroxymethyl)-2-methylpyrrolidin-1-yl]-[1-(triazol-1-yl)cyclopropyl]methanone

C13H20N4O3 — CID 154855509

IUPAC[4,4-bis(hydroxymethyl)-2-methylpyrrolidin-1-yl]-[1-(triazol-1-yl)cyclopropyl]methanone
SMILESCC1CC(CO)(CO)CN1C(=O)C1(n2ccnn2)CC1
InChIInChI=1S/C13H20N4O3/c1-10-6-12(8-18,9-19)7-16(10)11(20)13(2-3-13)17-5-4-14-15-17/h4-5,10,18-19H,2-3,6-9H2,1H3
InChIKeyKPSHJCVPCKLIBR-UHFFFAOYSA-N
MW280.33 g/mol
LogP-0.64
Rot. Bonds4

About [4,4-bis(hydroxymethyl)-2-methylpyrrolidin-1-yl]-[1-(triazol-1-yl)cyclopropyl]methanone

[4,4-bis(hydroxymethyl)-2-methylpyrrolidin-1-yl]-[1-(triazol-1-yl)cyclopropyl]methanone (PubChem CID 154855509) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is [4,4-bis(hydroxymethyl)-2-methylpyrrolidin-1-yl]-[1-(triazol-1-yl)cyclopropyl]methanone.

Molecular Properties

Compound Name[4,4-bis(hydroxymethyl)-2-methylpyrrolidin-1-yl]-[1-(triazol-1-yl)cyclopropyl]methanone
PubChem CID154855509
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name[4,4-bis(hydroxymethyl)-2-methylpyrrolidin-1-yl]-[1-(triazol-1-yl)cyclopropyl]methanone
SMILESCC1CC(CO)(CO)CN1C(=O)C1(n2ccnn2)CC1
InChIInChI=1S/C13H20N4O3/c1-10-6-12(8-18,9-19)7-16(10)11(20)13(2-3-13)17-5-4-14-15-17/h4-5,10,18-19H,2-3,6-9H2,1H3
InChIKeyKPSHJCVPCKLIBR-UHFFFAOYSA-N
XLogP-0.64
TPSA91.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 5-0.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3,6-dihydro-2H-pyridin-1-yl-[1-(triazol-1-yl)cyclopropyl]methanone
CID 166259597
8-(triazol-1-yl)-5-oxaspiro[3.5]nonane-8-carboxylic acid
CID 139017096
1-(1-bicyclo[1.1.1]pentanyl)triazole
CID 162720211
(2S,5R)-3-methyl-4,4,7-trioxo-3-(triazol-1-yl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 154268330
1-[1-(methoxymethyl)cyclopropyl]triazole
CID 164913767
4-methyl-1-[3-(triazol-1-yl)propanoylamino]cyclohexane-1-carboxylic acid
CID 43163099
N-[1-(hydroxymethyl)cyclopropyl]-2-(triazol-1-yl)acetamide
CID 115877790
5-methyl-2-(triazol-1-yl)piperidine-1-carboxylic acid
CID 175797222
1-[4-hydroxy-4-(triazol-1-ylmethyl)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 166326358
1-(2,5-dimethylpiperazin-1-yl)-2-(triazol-1-yl)ethanone
CID 115348406
1-[4,4-bis(hydroxymethyl)piperidin-1-yl]ethanone
CID 165440310
1-[1-chloro-2-(triazol-1-yl)cyclopropyl]ethanone
CID 174714377

Frequently Asked Questions

What is the IUPAC name of [4,4-bis(hydroxymethyl)-2-methylpyrrolidin-1-yl]-[1-(triazol-1-yl)cyclopropyl]methanone?
The IUPAC name of [4,4-bis(hydroxymethyl)-2-methylpyrrolidin-1-yl]-[1-(triazol-1-yl)cyclopropyl]methanone (CID 154855509) is [4,4-bis(hydroxymethyl)-2-methylpyrrolidin-1-yl]-[1-(triazol-1-yl)cyclopropyl]methanone.
What is the SMILES notation for [4,4-bis(hydroxymethyl)-2-methylpyrrolidin-1-yl]-[1-(triazol-1-yl)cyclopropyl]methanone?
The canonical SMILES for [4,4-bis(hydroxymethyl)-2-methylpyrrolidin-1-yl]-[1-(triazol-1-yl)cyclopropyl]methanone is CC1CC(CO)(CO)CN1C(=O)C1(n2ccnn2)CC1.
What is the InChIKey of [4,4-bis(hydroxymethyl)-2-methylpyrrolidin-1-yl]-[1-(triazol-1-yl)cyclopropyl]methanone?
The InChIKey is KPSHJCVPCKLIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-10-6-12(8-18,9-19)7-16(10)11(20)13(2-3-13)17-5-4-14-15-17/h4-5,10,18-19H,2-3,6-9H2,1H3.
What are the key properties of [4,4-bis(hydroxymethyl)-2-methylpyrrolidin-1-yl]-[1-(triazol-1-yl)cyclopropyl]methanone?
[4,4-bis(hydroxymethyl)-2-methylpyrrolidin-1-yl]-[1-(triazol-1-yl)cyclopropyl]methanone has a molecular weight of 280.33 g/mol, XLogP of -0.64, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4-bis(hydroxymethyl)-2-methylpyrrolidin-1-yl]-[1-(triazol-1-yl)cyclopropyl]methanone is sourced from PubChem (CID 154855509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).