(1-tert-butylpyrazol-4-yl)-[(3S)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]methanone

C16H25N3O3 — CID 95981076

IUPAC(1-tert-butylpyrazol-4-yl)-[(3S)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]methanone
SMILESC[C@H]1COC2(CCN(C(=O)c3cnn(C(C)(C)C)c3)CC2)O1
InChIInChI=1S/C16H25N3O3/c1-12-11-21-16(22-12)5-7-18(8-6-16)14(20)13-9-17-19(10-13)15(2,3)4/h9-10,12H,5-8,11H2,1-4H3/t12-/m0/s1
InChIKeyGQNGPYCKAUAWTK-LBPRGKRZSA-N
MW307.39 g/mol
LogP2.01
Rot. Bonds1

About (1-tert-butylpyrazol-4-yl)-[(3S)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]methanone

(1-tert-butylpyrazol-4-yl)-[(3S)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]methanone (PubChem CID 95981076) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is (1-tert-butylpyrazol-4-yl)-[(3S)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]methanone.

Molecular Properties

Compound Name(1-tert-butylpyrazol-4-yl)-[(3S)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]methanone
PubChem CID95981076
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Name(1-tert-butylpyrazol-4-yl)-[(3S)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]methanone
SMILESC[C@H]1COC2(CCN(C(=O)c3cnn(C(C)(C)C)c3)CC2)O1
InChIInChI=1S/C16H25N3O3/c1-12-11-21-16(22-12)5-7-18(8-6-16)14(20)13-9-17-19(10-13)15(2,3)4/h9-10,12H,5-8,11H2,1-4H3/t12-/m0/s1
InChIKeyGQNGPYCKAUAWTK-LBPRGKRZSA-N
XLogP2.01
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1-tert-butylpyrazol-4-yl)-[(3S)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]methanone?
The IUPAC name of (1-tert-butylpyrazol-4-yl)-[(3S)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]methanone (CID 95981076) is (1-tert-butylpyrazol-4-yl)-[(3S)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]methanone.
What is the SMILES notation for (1-tert-butylpyrazol-4-yl)-[(3S)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]methanone?
The canonical SMILES for (1-tert-butylpyrazol-4-yl)-[(3S)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]methanone is C[C@H]1COC2(CCN(C(=O)c3cnn(C(C)(C)C)c3)CC2)O1.
What is the InChIKey of (1-tert-butylpyrazol-4-yl)-[(3S)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]methanone?
The InChIKey is GQNGPYCKAUAWTK-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-12-11-21-16(22-12)5-7-18(8-6-16)14(20)13-9-17-19(10-13)15(2,3)4/h9-10,12H,5-8,11H2,1-4H3/t12-/m0/s1.
What are the key properties of (1-tert-butylpyrazol-4-yl)-[(3S)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]methanone?
(1-tert-butylpyrazol-4-yl)-[(3S)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]methanone has a molecular weight of 307.39 g/mol, XLogP of 2.01, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-tert-butylpyrazol-4-yl)-[(3S)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]methanone is sourced from PubChem (CID 95981076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).