1-[(2S,3R)-2-tert-butyloxolan-3-yl]-N-[(1-propan-2-ylpyrazol-4-yl)methyl]methanamine

C16H29N3O — CID 99827518

IUPAC1-[(2S,3R)-2-tert-butyloxolan-3-yl]-N-[(1-propan-2-ylpyrazol-4-yl)methyl]methanamine
SMILESCC(C)n1cc(CNC[C@H]2CCO[C@@H]2C(C)(C)C)cn1
InChIInChI=1S/C16H29N3O/c1-12(2)19-11-13(9-18-19)8-17-10-14-6-7-20-15(14)16(3,4)5/h9,11-12,14-15,17H,6-8,10H2,1-5H3/t14-,15+/m1/s1
InChIKeyVAYPZCNKEUYMGL-CABCVRRESA-N
MW279.43 g/mol
LogP3.00
Rot. Bonds5

About 1-[(2S,3R)-2-tert-butyloxolan-3-yl]-N-[(1-propan-2-ylpyrazol-4-yl)methyl]methanamine

1-[(2S,3R)-2-tert-butyloxolan-3-yl]-N-[(1-propan-2-ylpyrazol-4-yl)methyl]methanamine (PubChem CID 99827518) has the molecular formula C16H29N3O and a molecular weight of 279.43 g/mol. Its IUPAC name is 1-[(2S,3R)-2-tert-butyloxolan-3-yl]-N-[(1-propan-2-ylpyrazol-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[(2S,3R)-2-tert-butyloxolan-3-yl]-N-[(1-propan-2-ylpyrazol-4-yl)methyl]methanamine
PubChem CID99827518
Molecular FormulaC16H29N3O
Molecular Weight279.43 g/mol
Exact Mass279.23
IUPAC Name1-[(2S,3R)-2-tert-butyloxolan-3-yl]-N-[(1-propan-2-ylpyrazol-4-yl)methyl]methanamine
SMILESCC(C)n1cc(CNC[C@H]2CCO[C@@H]2C(C)(C)C)cn1
InChIInChI=1S/C16H29N3O/c1-12(2)19-11-13(9-18-19)8-17-10-14-6-7-20-15(14)16(3,4)5/h9,11-12,14-15,17H,6-8,10H2,1-5H3/t14-,15+/m1/s1
InChIKeyVAYPZCNKEUYMGL-CABCVRRESA-N
XLogP3.00
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(2S,3R)-2-tert-butyloxolan-3-yl]-N-[(1-propan-2-ylpyrazol-4-yl)methyl]methanamine with MolForge

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Related Compounds

{2-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]dec-4-yl}methyl methyl ether
CID 91922304
2,2-dimethyl-N-[[2-(1-methylpyrazol-4-yl)oxolan-3-yl]methyl]butan-1-amine
CID 71929305
2-(2-methylpropyl)-N-[(1-methylpyrazol-4-yl)methyl]oxan-4-amine
CID 75446646
[1-[(1S)-2-methyl-1-[(1-propan-2-ylpyrazol-4-yl)methylamino]propyl]cyclopentyl]methanol
CID 164636642
3-[[4-(Trifluoromethyl)pyrazol-1-yl]methyl]-1-oxa-8-azaspiro[4.5]decane
CID 135237221
N-ethyl-1-(1-methylpyrazol-4-yl)-5-(oxolan-2-yl)pentan-3-amine
CID 103029602
1-(1-methylpyrazol-4-yl)-5-(oxolan-2-yl)-N-propylpentan-3-amine
CID 103029603
1-(2-methyloxolan-3-yl)-3-(1-methylpyrazol-4-yl)-N-propylpropan-1-amine
CID 103029716
3-(1-methylpyrazol-4-yl)-N-propyl-1-(2,4,5-trimethyloxolan-3-yl)propan-1-amine
CID 103029915
N-ethyl-1-(5-methyloxolan-3-yl)-3-(1-methylpyrazol-4-yl)propan-1-amine
CID 103029934
N-ethyl-1-(2-methyloxolan-3-yl)-3-(1-methylpyrazol-4-yl)propan-1-amine
CID 103030221
N-ethyl-3-(1-methylpyrazol-4-yl)-1-(2,4,5-trimethyloxolan-3-yl)propan-1-amine
CID 103030299

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-2-tert-butyloxolan-3-yl]-N-[(1-propan-2-ylpyrazol-4-yl)methyl]methanamine?
The IUPAC name of 1-[(2S,3R)-2-tert-butyloxolan-3-yl]-N-[(1-propan-2-ylpyrazol-4-yl)methyl]methanamine (CID 99827518) is 1-[(2S,3R)-2-tert-butyloxolan-3-yl]-N-[(1-propan-2-ylpyrazol-4-yl)methyl]methanamine.
What is the SMILES notation for 1-[(2S,3R)-2-tert-butyloxolan-3-yl]-N-[(1-propan-2-ylpyrazol-4-yl)methyl]methanamine?
The canonical SMILES for 1-[(2S,3R)-2-tert-butyloxolan-3-yl]-N-[(1-propan-2-ylpyrazol-4-yl)methyl]methanamine is CC(C)n1cc(CNC[C@H]2CCO[C@@H]2C(C)(C)C)cn1.
What is the InChIKey of 1-[(2S,3R)-2-tert-butyloxolan-3-yl]-N-[(1-propan-2-ylpyrazol-4-yl)methyl]methanamine?
The InChIKey is VAYPZCNKEUYMGL-CABCVRRESA-N. The full InChI is InChI=1S/C16H29N3O/c1-12(2)19-11-13(9-18-19)8-17-10-14-6-7-20-15(14)16(3,4)5/h9,11-12,14-15,17H,6-8,10H2,1-5H3/t14-,15+/m1/s1.
What are the key properties of 1-[(2S,3R)-2-tert-butyloxolan-3-yl]-N-[(1-propan-2-ylpyrazol-4-yl)methyl]methanamine?
1-[(2S,3R)-2-tert-butyloxolan-3-yl]-N-[(1-propan-2-ylpyrazol-4-yl)methyl]methanamine has a molecular weight of 279.43 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-2-tert-butyloxolan-3-yl]-N-[(1-propan-2-ylpyrazol-4-yl)methyl]methanamine is sourced from PubChem (CID 99827518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).