[4-(aminomethyl)oxan-4-yl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone

C12H22N2O3 — CID 112624832

IUPAC[4-(aminomethyl)oxan-4-yl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESNCC1(C(=O)N2CCC(CO)C2)CCOCC1
InChIInChI=1S/C12H22N2O3/c13-9-12(2-5-17-6-3-12)11(16)14-4-1-10(7-14)8-15/h10,15H,1-9,13H2
InChIKeyQBKHLXSUUAWVMG-UHFFFAOYSA-N
MW242.32 g/mol
LogP-0.42
Rot. Bonds3

About [4-(aminomethyl)oxan-4-yl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone

[4-(aminomethyl)oxan-4-yl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 112624832) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is [4-(aminomethyl)oxan-4-yl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(aminomethyl)oxan-4-yl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID112624832
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name[4-(aminomethyl)oxan-4-yl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESNCC1(C(=O)N2CCC(CO)C2)CCOCC1
InChIInChI=1S/C12H22N2O3/c13-9-12(2-5-17-6-3-12)11(16)14-4-1-10(7-14)8-15/h10,15H,1-9,13H2
InChIKeyQBKHLXSUUAWVMG-UHFFFAOYSA-N
XLogP-0.42
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(aminomethyl)-N-(2,2-difluoro-3-hydroxypropyl)oxane-4-carboxamide
CID 114154228
[4-(Aminomethyl)oxan-4-yl]-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone
CID 120934694
N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-1-isobutyl-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 50973817
4-(aminomethyl)-N-(3-hydroxypropyl)oxane-4-carboxamide
CID 89607353
4-(aminomethyl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]oxane-4-carboxamide
CID 55172971
N,3-dimethyl-N-(oxan-4-ylmethyl)pyrrolidine-3-carboxamide
CID 55227608
[4-(Aminomethyl)oxan-4-yl]-pyrrolidin-1-ylmethanone
CID 61826685
[4-(Aminomethyl)oxan-4-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 61828454
4-(aminomethyl)-N-ethyl-N-(2-methylpropyl)oxane-4-carboxamide
CID 61829094
4-(aminomethyl)-N-[(1-ethylpyrrolidin-3-yl)methyl]oxane-4-carboxamide
CID 61829308
4-(aminomethyl)-N-[(1-methylpyrrolidin-3-yl)methyl]oxane-4-carboxamide
CID 61829507
[4-(Aminomethyl)oxan-4-yl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 61829516

Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)oxan-4-yl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [4-(aminomethyl)oxan-4-yl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 112624832) is [4-(aminomethyl)oxan-4-yl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-(aminomethyl)oxan-4-yl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [4-(aminomethyl)oxan-4-yl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone is NCC1(C(=O)N2CCC(CO)C2)CCOCC1.
What is the InChIKey of [4-(aminomethyl)oxan-4-yl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is QBKHLXSUUAWVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c13-9-12(2-5-17-6-3-12)11(16)14-4-1-10(7-14)8-15/h10,15H,1-9,13H2.
What are the key properties of [4-(aminomethyl)oxan-4-yl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
[4-(aminomethyl)oxan-4-yl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 242.32 g/mol, XLogP of -0.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(aminomethyl)oxan-4-yl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 112624832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).