(2S)-3,3-dimethyl-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)piperidine-2-carbonitrile

C15H21N3O2 — CID 100655016

IUPAC(2S)-3,3-dimethyl-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)piperidine-2-carbonitrile
SMILESCC(C)c1cc(C(=O)N2CCCC(C)(C)[C@H]2C#N)on1
InChIInChI=1S/C15H21N3O2/c1-10(2)11-8-12(20-17-11)14(19)18-7-5-6-15(3,4)13(18)9-16/h8,10,13H,5-7H2,1-4H3/t13-/m1/s1
InChIKeyBMONUNDFAQBOFU-CYBMUJFWSA-N
MW275.35 g/mol
LogP2.95
Rot. Bonds2

About (2S)-3,3-dimethyl-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)piperidine-2-carbonitrile

(2S)-3,3-dimethyl-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)piperidine-2-carbonitrile (PubChem CID 100655016) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)piperidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)piperidine-2-carbonitrile
PubChem CID100655016
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name(2S)-3,3-dimethyl-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)piperidine-2-carbonitrile
SMILESCC(C)c1cc(C(=O)N2CCCC(C)(C)[C@H]2C#N)on1
InChIInChI=1S/C15H21N3O2/c1-10(2)11-8-12(20-17-11)14(19)18-7-5-6-15(3,4)13(18)9-16/h8,10,13H,5-7H2,1-4H3/t13-/m1/s1
InChIKeyBMONUNDFAQBOFU-CYBMUJFWSA-N
XLogP2.95
TPSA70.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)piperidine-2-carbonitrile?
The IUPAC name of (2S)-3,3-dimethyl-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)piperidine-2-carbonitrile (CID 100655016) is (2S)-3,3-dimethyl-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)piperidine-2-carbonitrile.
What is the SMILES notation for (2S)-3,3-dimethyl-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)piperidine-2-carbonitrile?
The canonical SMILES for (2S)-3,3-dimethyl-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)piperidine-2-carbonitrile is CC(C)c1cc(C(=O)N2CCCC(C)(C)[C@H]2C#N)on1.
What is the InChIKey of (2S)-3,3-dimethyl-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)piperidine-2-carbonitrile?
The InChIKey is BMONUNDFAQBOFU-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-10(2)11-8-12(20-17-11)14(19)18-7-5-6-15(3,4)13(18)9-16/h8,10,13H,5-7H2,1-4H3/t13-/m1/s1.
What are the key properties of (2S)-3,3-dimethyl-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)piperidine-2-carbonitrile?
(2S)-3,3-dimethyl-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)piperidine-2-carbonitrile has a molecular weight of 275.35 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)piperidine-2-carbonitrile is sourced from PubChem (CID 100655016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).