benzyl 2-[2-[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]pyrrolidine-1-carboxylate

C26H33N3O4 — CID 102541216

IUPACbenzyl 2-[2-[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N(c1ncccc1C1CCCN1C(=O)OCc1ccccc1)C1CCC1
InChIInChI=1S/C26H33N3O4/c1-26(2,3)33-25(31)29(20-12-7-13-20)23-21(14-8-16-27-23)22-15-9-17-28(22)24(30)32-18-19-10-5-4-6-11-19/h4-6,8,10-11,14,16,20,22H,7,9,12-13,15,17-18H2,1-3H3
InChIKeyZOXQZISMXTWVJL-UHFFFAOYSA-N
MW451.57 g/mol
LogP5.85
Rot. Bonds5

About benzyl 2-[2-[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]pyrrolidine-1-carboxylate

benzyl 2-[2-[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]pyrrolidine-1-carboxylate (PubChem CID 102541216) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is benzyl 2-[2-[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[2-[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]pyrrolidine-1-carboxylate
PubChem CID102541216
Molecular FormulaC26H33N3O4
Molecular Weight451.57 g/mol
Exact Mass451.25
IUPAC Namebenzyl 2-[2-[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N(c1ncccc1C1CCCN1C(=O)OCc1ccccc1)C1CCC1
InChIInChI=1S/C26H33N3O4/c1-26(2,3)33-25(31)29(20-12-7-13-20)23-21(14-8-16-27-23)22-15-9-17-28(22)24(30)32-18-19-10-5-4-6-11-19/h4-6,8,10-11,14,16,20,22H,7,9,12-13,15,17-18H2,1-3H3
InChIKeyZOXQZISMXTWVJL-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-[2-[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl N-[3-(1-benzylpyrrolidin-2-yl)-2-pyridinyl]-N-cyclopropylcarbamate
CID 102541149
tert-butyl N-cyclopentyl-N-[3-(1-ethylpyrrolidin-2-yl)-2-pyridinyl]carbamate
CID 102541278
tert-butyl N-[3-(1-acetylpyrrolidin-2-yl)-2-pyridinyl]-N-cyclopropylcarbamate
CID 102541151
benzyl 2-[6-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]piperidine-1-carboxylate
CID 102541138
tert-butyl 2-[2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-pyridinyl]piperidine-1-carboxylate
CID 102541425
benzyl 2-(2-pyrrolidin-1-yl-3-pyridinyl)piperidine-1-carboxylate
CID 102541489
benzyl 2-(2-anilino-3-pyridinyl)pyrrolidine-1-carboxylate
CID 102540544
benzyl (2S)-2-pyridin-2-ylpyrrolidine-1-carboxylate
CID 14814122
benzyl 2-(2-cyclohexylsulfanyl-3-pyridinyl)piperidine-1-carboxylate
CID 102542185
benzyl 2-(2-piperazin-1-yl-3-pyridinyl)pyrrolidine-1-carboxylate
CID 102541660
benzyl 2-(2-aminophenyl)pyrrolidine-1-carboxylate
CID 175376417
tert-butyl N-cyclopentyl-N-(3-pyrrolidin-2-yl-2-pyridinyl)carbamate
CID 102541273

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[2-[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-[2-[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]pyrrolidine-1-carboxylate (CID 102541216) is benzyl 2-[2-[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-[2-[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-[2-[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N(c1ncccc1C1CCCN1C(=O)OCc1ccccc1)C1CCC1.
What is the InChIKey of benzyl 2-[2-[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]pyrrolidine-1-carboxylate?
The InChIKey is ZOXQZISMXTWVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4/c1-26(2,3)33-25(31)29(20-12-7-13-20)23-21(14-8-16-27-23)22-15-9-17-28(22)24(30)32-18-19-10-5-4-6-11-19/h4-6,8,10-11,14,16,20,22H,7,9,12-13,15,17-18H2,1-3H3.
What are the key properties of benzyl 2-[2-[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]pyrrolidine-1-carboxylate?
benzyl 2-[2-[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]pyrrolidine-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-[2-[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 102541216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).