benzyl 2-[6-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]piperidine-1-carboxylate

C26H33N3O4 — CID 102541138

IUPACbenzyl 2-[6-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N(c1ccc(C2CCCCN2C(=O)OCc2ccccc2)cn1)C1CC1
InChIInChI=1S/C26H33N3O4/c1-26(2,3)33-25(31)29(21-13-14-21)23-15-12-20(17-27-23)22-11-7-8-16-28(22)24(30)32-18-19-9-5-4-6-10-19/h4-6,9-10,12,15,17,21-22H,7-8,11,13-14,16,18H2,1-3H3
InChIKeyXFOSIQRZJYYXJP-UHFFFAOYSA-N
MW451.57 g/mol
LogP5.85
Rot. Bonds5

About benzyl 2-[6-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]piperidine-1-carboxylate

benzyl 2-[6-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]piperidine-1-carboxylate (PubChem CID 102541138) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is benzyl 2-[6-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[6-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]piperidine-1-carboxylate
PubChem CID102541138
Molecular FormulaC26H33N3O4
Molecular Weight451.57 g/mol
Exact Mass451.25
IUPAC Namebenzyl 2-[6-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N(c1ccc(C2CCCCN2C(=O)OCc2ccccc2)cn1)C1CC1
InChIInChI=1S/C26H33N3O4/c1-26(2,3)33-25(31)29(21-13-14-21)23-15-12-20(17-27-23)22-11-7-8-16-28(22)24(30)32-18-19-9-5-4-6-10-19/h4-6,9-10,12,15,17,21-22H,7-8,11,13-14,16,18H2,1-3H3
InChIKeyXFOSIQRZJYYXJP-UHFFFAOYSA-N
XLogP5.85
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze benzyl 2-[6-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl N-[5-(1-benzoylpiperidin-2-yl)-2-pyridinyl]-N-cyclopropylcarbamate
CID 102541141
benzyl 2-[6-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]-3-pyridinyl]pyrrolidine-1-carboxylate
CID 102540832
tert-butyl N-cyclopropyl-N-[5-(1-propylpiperidin-2-yl)-2-pyridinyl]carbamate
CID 102541132
tert-butyl N-cyclobutyl-N-[5-(1-ethylpiperidin-2-yl)-2-pyridinyl]carbamate
CID 102541195
benzyl 2-(6-tert-butylsulfanyl-3-pyridinyl)piperidine-1-carboxylate
CID 102542217
tert-butyl N-cyclopropyl-N-[5-(1-formylpiperidin-2-yl)-2-pyridinyl]carbamate
CID 102541139
benzyl 2-[2-[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]pyrrolidine-1-carboxylate
CID 102541216
benzyl 2-[6-(methylamino)-3-pyridinyl]piperidine-1-carboxylate
CID 102539733
tert-butyl N-cyclobutyl-N-[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]carbamate
CID 102541179
tert-butyl N-[5-(1-acetylpyrrolidin-2-yl)-2-pyridinyl]-N-phenylcarbamate
CID 102541375
tert-butyl 2-[6-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]-3-pyridinyl]pyrrolidine-1-carboxylate
CID 102540929
tert-butyl 2-(6-piperidin-1-yl-3-pyridinyl)piperidine-1-carboxylate
CID 102541520

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[6-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 2-[6-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]piperidine-1-carboxylate (CID 102541138) is benzyl 2-[6-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 2-[6-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 2-[6-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N(c1ccc(C2CCCCN2C(=O)OCc2ccccc2)cn1)C1CC1.
What is the InChIKey of benzyl 2-[6-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]piperidine-1-carboxylate?
The InChIKey is XFOSIQRZJYYXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4/c1-26(2,3)33-25(31)29(21-13-14-21)23-15-12-20(17-27-23)22-11-7-8-16-28(22)24(30)32-18-19-9-5-4-6-10-19/h4-6,9-10,12,15,17,21-22H,7-8,11,13-14,16,18H2,1-3H3.
What are the key properties of benzyl 2-[6-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]piperidine-1-carboxylate?
benzyl 2-[6-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]piperidine-1-carboxylate has a molecular weight of 451.57 g/mol, XLogP of 5.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[6-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]piperidine-1-carboxylate is sourced from PubChem (CID 102541138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).