benzyl 2-[6-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]-3-pyridinyl]pyrrolidine-1-carboxylate

C25H33N3O4 — CID 102540832

IUPACbenzyl 2-[6-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]-3-pyridinyl]pyrrolidine-1-carboxylate
SMILESCCCN(C(=O)OC(C)(C)C)c1ccc(C2CCCN2C(=O)OCc2ccccc2)cn1
InChIInChI=1S/C25H33N3O4/c1-5-15-28(24(30)32-25(2,3)4)22-14-13-20(17-26-22)21-12-9-16-27(21)23(29)31-18-19-10-7-6-8-11-19/h6-8,10-11,13-14,17,21H,5,9,12,15-16,18H2,1-4H3
InChIKeyNLKSCUZZKRUJNM-UHFFFAOYSA-N
MW439.56 g/mol
LogP5.71
Rot. Bonds6

About benzyl 2-[6-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]-3-pyridinyl]pyrrolidine-1-carboxylate

benzyl 2-[6-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]-3-pyridinyl]pyrrolidine-1-carboxylate (PubChem CID 102540832) has the molecular formula C25H33N3O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is benzyl 2-[6-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]-3-pyridinyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[6-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]-3-pyridinyl]pyrrolidine-1-carboxylate
PubChem CID102540832
Molecular FormulaC25H33N3O4
Molecular Weight439.56 g/mol
Exact Mass439.25
IUPAC Namebenzyl 2-[6-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]-3-pyridinyl]pyrrolidine-1-carboxylate
SMILESCCCN(C(=O)OC(C)(C)C)c1ccc(C2CCCN2C(=O)OCc2ccccc2)cn1
InChIInChI=1S/C25H33N3O4/c1-5-15-28(24(30)32-25(2,3)4)22-14-13-20(17-26-22)21-12-9-16-27(21)23(29)31-18-19-10-7-6-8-11-19/h6-8,10-11,13-14,17,21H,5,9,12,15-16,18H2,1-4H3
InChIKeyNLKSCUZZKRUJNM-UHFFFAOYSA-N
XLogP5.71
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze benzyl 2-[6-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]-3-pyridinyl]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 2-[6-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]piperidine-1-carboxylate
CID 102541138
tert-butyl N-[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]-N-propylcarbamate
CID 102540827
tert-butyl N-[5-(1-ethylpiperidin-2-yl)-2-pyridinyl]-N-propylcarbamate
CID 102540843
benzyl 2-(6-tert-butylsulfanyl-3-pyridinyl)piperidine-1-carboxylate
CID 102542217
tert-butyl N-ethyl-N-[5-(1-ethylpyrrolidin-2-yl)-2-pyridinyl]carbamate
CID 102540798
benzyl 2-[6-(methylamino)-3-pyridinyl]piperidine-1-carboxylate
CID 102539733
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
benzyl 2-[2-[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]pyrrolidine-1-carboxylate
CID 102541216
benzyl 2-(3-aminophenyl)pyrrolidine-1-carboxylate
CID 84818132
tert-butyl N-[5-(1-ethylpyrrolidin-2-yl)-2-pyridinyl]-N-(2-methylpropyl)carbamate
CID 102540766
benzyl (2S)-2-(5-tert-butyl-1,3-oxazol-2-yl)pyrrolidine-1-carboxylate
CID 129126731

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[6-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]-3-pyridinyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-[6-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]-3-pyridinyl]pyrrolidine-1-carboxylate (CID 102540832) is benzyl 2-[6-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]-3-pyridinyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-[6-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]-3-pyridinyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-[6-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]-3-pyridinyl]pyrrolidine-1-carboxylate is CCCN(C(=O)OC(C)(C)C)c1ccc(C2CCCN2C(=O)OCc2ccccc2)cn1.
What is the InChIKey of benzyl 2-[6-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]-3-pyridinyl]pyrrolidine-1-carboxylate?
The InChIKey is NLKSCUZZKRUJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4/c1-5-15-28(24(30)32-25(2,3)4)22-14-13-20(17-26-22)21-12-9-16-27(21)23(29)31-18-19-10-7-6-8-11-19/h6-8,10-11,13-14,17,21H,5,9,12,15-16,18H2,1-4H3.
What are the key properties of benzyl 2-[6-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]-3-pyridinyl]pyrrolidine-1-carboxylate?
benzyl 2-[6-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]-3-pyridinyl]pyrrolidine-1-carboxylate has a molecular weight of 439.56 g/mol, XLogP of 5.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[6-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]-3-pyridinyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 102540832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).