3-[(2-hydroxy-3-propan-2-yloxypropyl)amino]-1-pyrrolidin-1-ylpropan-1-one

C13H26N2O3 — CID 112683120

IUPAC3-[(2-hydroxy-3-propan-2-yloxypropyl)amino]-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(C)OCC(O)CNCCC(=O)N1CCCC1
InChIInChI=1S/C13H26N2O3/c1-11(2)18-10-12(16)9-14-6-5-13(17)15-7-3-4-8-15/h11-12,14,16H,3-10H2,1-2H3
InChIKeyRDWLAQOVXCUSDS-UHFFFAOYSA-N
MW258.36 g/mol
LogP0.37
Rot. Bonds8

About 3-[(2-hydroxy-3-propan-2-yloxypropyl)amino]-1-pyrrolidin-1-ylpropan-1-one

3-[(2-hydroxy-3-propan-2-yloxypropyl)amino]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 112683120) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is 3-[(2-hydroxy-3-propan-2-yloxypropyl)amino]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[(2-hydroxy-3-propan-2-yloxypropyl)amino]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID112683120
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Name3-[(2-hydroxy-3-propan-2-yloxypropyl)amino]-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(C)OCC(O)CNCCC(=O)N1CCCC1
InChIInChI=1S/C13H26N2O3/c1-11(2)18-10-12(16)9-14-6-5-13(17)15-7-3-4-8-15/h11-12,14,16H,3-10H2,1-2H3
InChIKeyRDWLAQOVXCUSDS-UHFFFAOYSA-N
XLogP0.37
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-(cyclopropylmethoxy)-2-hydroxypropyl]amino]-1-piperidin-1-ylpropan-1-one
CID 115585636
3-(2-methylpentylamino)-1-pyrrolidin-1-ylpropan-1-one
CID 43203515
3-(2-methylpentylamino)-1-piperidin-1-ylpropan-1-one
CID 112554126
(2R)-1-[[(2R)-2-hydroxy-3-propan-2-yloxypropyl]amino]-3-propan-2-yloxypropan-2-ol
CID 38999921
2-[4-(2-hydroxy-3-propan-2-yloxypropyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 78820436
2-[(2-hydroxy-3-propan-2-yloxypropyl)amino]acetic acid
CID 63989473
1-(3-aminopropylamino)-3-propan-2-yloxypropan-2-ol
CID 62273506
1-(2-propan-2-yloxyethylamino)-3-pyrrolidin-1-ylpropan-2-ol
CID 104760072
3-(1-cyclopropylethylamino)-1-pyrrolidin-1-ylpropan-1-one
CID 43203458
1-propan-2-yloxy-3-(prop-2-ynylamino)propan-2-ol
CID 60649306
2-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]acetic acid
CID 115581972
3-[2-(dimethylamino)ethylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 109013258

Frequently Asked Questions

What is the IUPAC name of 3-[(2-hydroxy-3-propan-2-yloxypropyl)amino]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 3-[(2-hydroxy-3-propan-2-yloxypropyl)amino]-1-pyrrolidin-1-ylpropan-1-one (CID 112683120) is 3-[(2-hydroxy-3-propan-2-yloxypropyl)amino]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 3-[(2-hydroxy-3-propan-2-yloxypropyl)amino]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 3-[(2-hydroxy-3-propan-2-yloxypropyl)amino]-1-pyrrolidin-1-ylpropan-1-one is CC(C)OCC(O)CNCCC(=O)N1CCCC1.
What is the InChIKey of 3-[(2-hydroxy-3-propan-2-yloxypropyl)amino]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is RDWLAQOVXCUSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-11(2)18-10-12(16)9-14-6-5-13(17)15-7-3-4-8-15/h11-12,14,16H,3-10H2,1-2H3.
What are the key properties of 3-[(2-hydroxy-3-propan-2-yloxypropyl)amino]-1-pyrrolidin-1-ylpropan-1-one?
3-[(2-hydroxy-3-propan-2-yloxypropyl)amino]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 258.36 g/mol, XLogP of 0.37, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hydroxy-3-propan-2-yloxypropyl)amino]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 112683120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).