tert-butyl 3-(6-cyano-5-methylnaphthalene-2-carbonyl)piperidine-1-carboxylate

C23H26N2O3 — CID 121473867

IUPACtert-butyl 3-(6-cyano-5-methylnaphthalene-2-carbonyl)piperidine-1-carboxylate
SMILESCc1c(C#N)ccc2cc(C(=O)C3CCCN(C(=O)OC(C)(C)C)C3)ccc12
InChIInChI=1S/C23H26N2O3/c1-15-18(13-24)8-7-16-12-17(9-10-20(15)16)21(26)19-6-5-11-25(14-19)22(27)28-23(2,3)4/h7-10,12,19H,5-6,11,14H2,1-4H3
InChIKeyZXLQAQIFVZRFGO-UHFFFAOYSA-N
MW378.47 g/mol
LogP4.85
Rot. Bonds2

About tert-butyl 3-(6-cyano-5-methylnaphthalene-2-carbonyl)piperidine-1-carboxylate

tert-butyl 3-(6-cyano-5-methylnaphthalene-2-carbonyl)piperidine-1-carboxylate (PubChem CID 121473867) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is tert-butyl 3-(6-cyano-5-methylnaphthalene-2-carbonyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(6-cyano-5-methylnaphthalene-2-carbonyl)piperidine-1-carboxylate
PubChem CID121473867
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Nametert-butyl 3-(6-cyano-5-methylnaphthalene-2-carbonyl)piperidine-1-carboxylate
SMILESCc1c(C#N)ccc2cc(C(=O)C3CCCN(C(=O)OC(C)(C)C)C3)ccc12
InChIInChI=1S/C23H26N2O3/c1-15-18(13-24)8-7-16-12-17(9-10-20(15)16)21(26)19-6-5-11-25(14-19)22(27)28-23(2,3)4/h7-10,12,19H,5-6,11,14H2,1-4H3
InChIKeyZXLQAQIFVZRFGO-UHFFFAOYSA-N
XLogP4.85
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(naphthalene-2-carbonyl)piperidine-1-carboxylate
CID 174881226
tert-butyl 3-(4-methylbenzoyl)piperidine-1-carboxylate
CID 122200685
tert-butyl 3-(4-methoxy-3-methylbenzoyl)piperidine-1-carboxylate
CID 122359770
tert-butyl 3-[4-(hydroxymethyl)naphthalene-2-carbonyl]piperidine-1-carboxylate
CID 121473838
tert-butyl 3-(6-methoxypyridine-3-carbonyl)piperidine-1-carboxylate
CID 164888365
tert-butyl (3R)-3-(2-methylbenzoyl)piperidine-1-carboxylate
CID 59382852
tert-butyl 3-[(2-cyano-5-methylphenoxy)methyl]piperidine-1-carboxylate
CID 166513835
tert-butyl (3R)-3-(pyridine-3-carbonyl)piperidine-1-carboxylate
CID 16671359
tert-butyl (3S)-3-(2-cyanoacetyl)piperidine-1-carboxylate
CID 1448007
tert-butyl (3R)-3-(4-bromobenzoyl)pyrrolidine-1-carboxylate
CID 124566348
tert-butyl 3-(4-phenylmethoxybenzoyl)piperidine-1-carboxylate
CID 164888367
2-amino-2-methyl-1-[(3R)-3-(naphthalene-2-carbonyl)piperidin-1-yl]propan-1-one
CID 97138818

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(6-cyano-5-methylnaphthalene-2-carbonyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(6-cyano-5-methylnaphthalene-2-carbonyl)piperidine-1-carboxylate (CID 121473867) is tert-butyl 3-(6-cyano-5-methylnaphthalene-2-carbonyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(6-cyano-5-methylnaphthalene-2-carbonyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(6-cyano-5-methylnaphthalene-2-carbonyl)piperidine-1-carboxylate is Cc1c(C#N)ccc2cc(C(=O)C3CCCN(C(=O)OC(C)(C)C)C3)ccc12.
What is the InChIKey of tert-butyl 3-(6-cyano-5-methylnaphthalene-2-carbonyl)piperidine-1-carboxylate?
The InChIKey is ZXLQAQIFVZRFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-15-18(13-24)8-7-16-12-17(9-10-20(15)16)21(26)19-6-5-11-25(14-19)22(27)28-23(2,3)4/h7-10,12,19H,5-6,11,14H2,1-4H3.
What are the key properties of tert-butyl 3-(6-cyano-5-methylnaphthalene-2-carbonyl)piperidine-1-carboxylate?
tert-butyl 3-(6-cyano-5-methylnaphthalene-2-carbonyl)piperidine-1-carboxylate has a molecular weight of 378.47 g/mol, XLogP of 4.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(6-cyano-5-methylnaphthalene-2-carbonyl)piperidine-1-carboxylate is sourced from PubChem (CID 121473867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).