2-methylpropyl 4-(5-cyano-2-oxo-1,3-benzoxazol-3-yl)piperidine-1-carboxylate

C18H21N3O4 — CID 67326542

IUPAC2-methylpropyl 4-(5-cyano-2-oxo-1,3-benzoxazol-3-yl)piperidine-1-carboxylate
SMILESCC(C)COC(=O)N1CCC(n2c(=O)oc3ccc(C#N)cc32)CC1
InChIInChI=1S/C18H21N3O4/c1-12(2)11-24-17(22)20-7-5-14(6-8-20)21-15-9-13(10-19)3-4-16(15)25-18(21)23/h3-4,9,12,14H,5-8,11H2,1-2H3
InChIKeySKIQJGLAAHKCBS-UHFFFAOYSA-N
MW343.38 g/mol
LogP2.90
Rot. Bonds3

About 2-methylpropyl 4-(5-cyano-2-oxo-1,3-benzoxazol-3-yl)piperidine-1-carboxylate

2-methylpropyl 4-(5-cyano-2-oxo-1,3-benzoxazol-3-yl)piperidine-1-carboxylate (PubChem CID 67326542) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 2-methylpropyl 4-(5-cyano-2-oxo-1,3-benzoxazol-3-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-(5-cyano-2-oxo-1,3-benzoxazol-3-yl)piperidine-1-carboxylate
PubChem CID67326542
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name2-methylpropyl 4-(5-cyano-2-oxo-1,3-benzoxazol-3-yl)piperidine-1-carboxylate
SMILESCC(C)COC(=O)N1CCC(n2c(=O)oc3ccc(C#N)cc32)CC1
InChIInChI=1S/C18H21N3O4/c1-12(2)11-24-17(22)20-7-5-14(6-8-20)21-15-9-13(10-19)3-4-16(15)25-18(21)23/h3-4,9,12,14H,5-8,11H2,1-2H3
InChIKeySKIQJGLAAHKCBS-UHFFFAOYSA-N
XLogP2.90
TPSA88.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(5-cyano-2-oxo-1,3-benzoxazol-3-yl)piperidine-1-carboxylic acid
CID 123739597
2-methylpropyl 4-(6-fluoro-5-methyl-2-oxo-1,3-benzoxazol-3-yl)piperidine-1-carboxylate
CID 68730328
3-[1-(2,2-dichloroacetyl)piperidin-4-yl]-5-methyl-1,3-benzoxazol-2-one
CID 46081488
methyl 2-oxo-3-(1-pentanoylpiperidin-4-yl)-1,3-benzoxazole-5-carboxylate
CID 46081496
tert-butyl 4-(5-cyano-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 18509724
2-methylpropyl 4-(5-fluoro-6-methyl-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 69128386
2-methylpropyl 4-(3-cyanophenyl)-3-oxopiperazine-1-carboxylate
CID 67084985
2-methylpropyl 4-piperazin-1-ylpiperidine-1-carboxylate
CID 142778163
2-methylpropyl 4-propan-2-ylpiperidine-1-carboxylate
CID 21025591
2-methylpropyl 4-(4-benzylpiperazin-1-yl)piperidine-1-carboxylate
CID 142773340
3-cyclopentyl-2-oxo-1,3-benzoxazole-5-carboxylic acid
CID 82479715
2-methylpropyl 4-(1-cyanoethyl)piperazine-1-carboxylate
CID 63340810

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-(5-cyano-2-oxo-1,3-benzoxazol-3-yl)piperidine-1-carboxylate?
The IUPAC name of 2-methylpropyl 4-(5-cyano-2-oxo-1,3-benzoxazol-3-yl)piperidine-1-carboxylate (CID 67326542) is 2-methylpropyl 4-(5-cyano-2-oxo-1,3-benzoxazol-3-yl)piperidine-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-(5-cyano-2-oxo-1,3-benzoxazol-3-yl)piperidine-1-carboxylate?
The canonical SMILES for 2-methylpropyl 4-(5-cyano-2-oxo-1,3-benzoxazol-3-yl)piperidine-1-carboxylate is CC(C)COC(=O)N1CCC(n2c(=O)oc3ccc(C#N)cc32)CC1.
What is the InChIKey of 2-methylpropyl 4-(5-cyano-2-oxo-1,3-benzoxazol-3-yl)piperidine-1-carboxylate?
The InChIKey is SKIQJGLAAHKCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-12(2)11-24-17(22)20-7-5-14(6-8-20)21-15-9-13(10-19)3-4-16(15)25-18(21)23/h3-4,9,12,14H,5-8,11H2,1-2H3.
What are the key properties of 2-methylpropyl 4-(5-cyano-2-oxo-1,3-benzoxazol-3-yl)piperidine-1-carboxylate?
2-methylpropyl 4-(5-cyano-2-oxo-1,3-benzoxazol-3-yl)piperidine-1-carboxylate has a molecular weight of 343.38 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-(5-cyano-2-oxo-1,3-benzoxazol-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 67326542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).