tert-butyl 2-[2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-pyridinyl]piperidine-1-carboxylate

C26H35N3O4 — CID 102541425

IUPACtert-butyl 2-[2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-pyridinyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N(c1ccccc1)c1ncccc1C1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C26H35N3O4/c1-25(2,3)32-23(30)28-18-11-10-16-21(28)20-15-12-17-27-22(20)29(19-13-8-7-9-14-19)24(31)33-26(4,5)6/h7-9,12-15,17,21H,10-11,16,18H2,1-6H3
InChIKeyBSFHTRSGQYKZFL-UHFFFAOYSA-N
MW453.58 g/mol
LogP6.62
Rot. Bonds3

About tert-butyl 2-[2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-pyridinyl]piperidine-1-carboxylate

tert-butyl 2-[2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-pyridinyl]piperidine-1-carboxylate (PubChem CID 102541425) has the molecular formula C26H35N3O4 and a molecular weight of 453.58 g/mol. Its IUPAC name is tert-butyl 2-[2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-pyridinyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-pyridinyl]piperidine-1-carboxylate
PubChem CID102541425
Molecular FormulaC26H35N3O4
Molecular Weight453.58 g/mol
Exact Mass453.26
IUPAC Nametert-butyl 2-[2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-pyridinyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N(c1ccccc1)c1ncccc1C1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C26H35N3O4/c1-25(2,3)32-23(30)28-18-11-10-16-21(28)20-15-12-17-27-22(20)29(19-13-8-7-9-14-19)24(31)33-26(4,5)6/h7-9,12-15,17,21H,10-11,16,18H2,1-6H3
InChIKeyBSFHTRSGQYKZFL-UHFFFAOYSA-N
XLogP6.62
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.58
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[3-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-pyridinyl]-N-phenylcarbamate
CID 102541430
benzyl 2-[2-[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]pyrrolidine-1-carboxylate
CID 102541216
tert-butyl N-[3-(1-acetylpyrrolidin-2-yl)-2-pyridinyl]-N-cyclopropylcarbamate
CID 102541151
tert-butyl 2-(2-piperazin-1-yl-3-pyridinyl)pyrrolidine-1-carboxylate
CID 102541661
tert-butyl 2-[2-(hydroxymethyl)phenyl]azepane-1-carboxylate
CID 170947825
tert-butyl 2-[2-(2-methylpropylamino)-3-pyridinyl]piperidine-1-carboxylate
CID 102540145
tert-butyl 2-(2-methylphenyl)pyrrolidine-1-carboxylate;ethane
CID 144843357
tert-butyl N-[3-(1-methylpiperidin-2-yl)-2-pyridinyl]-N-propan-2-ylcarbamate
CID 102540970
tert-butyl 2-quinolin-6-ylpiperidine-1-carboxylate
CID 102544437
tert-butyl N-[3-(1-ethylpiperidin-2-yl)-2-pyridinyl]-N-propylcarbamate
CID 102540875
tert-butyl N-propan-2-yl-N-[3-(1-propan-2-ylpiperidin-2-yl)-2-pyridinyl]carbamate
CID 102540973
tert-butyl 2-[phenyl(1,3-thiazol-2-yl)carbamoyl]piperidine-1-carboxylate
CID 123994950

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-pyridinyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-pyridinyl]piperidine-1-carboxylate (CID 102541425) is tert-butyl 2-[2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-pyridinyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-pyridinyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-pyridinyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N(c1ccccc1)c1ncccc1C1CCCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-pyridinyl]piperidine-1-carboxylate?
The InChIKey is BSFHTRSGQYKZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O4/c1-25(2,3)32-23(30)28-18-11-10-16-21(28)20-15-12-17-27-22(20)29(19-13-8-7-9-14-19)24(31)33-26(4,5)6/h7-9,12-15,17,21H,10-11,16,18H2,1-6H3.
What are the key properties of tert-butyl 2-[2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-pyridinyl]piperidine-1-carboxylate?
tert-butyl 2-[2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-pyridinyl]piperidine-1-carboxylate has a molecular weight of 453.58 g/mol, XLogP of 6.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-pyridinyl]piperidine-1-carboxylate is sourced from PubChem (CID 102541425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).