tert-butyl 2-[6-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]-3-pyridinyl]pyrrolidine-1-carboxylate

C22H35N3O4 — CID 102540929

IUPACtert-butyl 2-[6-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]-3-pyridinyl]pyrrolidine-1-carboxylate
SMILESCC(C)N(C(=O)OC(C)(C)C)c1ccc(C2CCCN2C(=O)OC(C)(C)C)cn1
InChIInChI=1S/C22H35N3O4/c1-15(2)25(20(27)29-22(6,7)8)18-12-11-16(14-23-18)17-10-9-13-24(17)19(26)28-21(3,4)5/h11-12,14-15,17H,9-10,13H2,1-8H3
InChIKeyMKSJVBYALVEDAF-UHFFFAOYSA-N
MW405.54 g/mol
LogP5.30
Rot. Bonds3

About tert-butyl 2-[6-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]-3-pyridinyl]pyrrolidine-1-carboxylate

tert-butyl 2-[6-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]-3-pyridinyl]pyrrolidine-1-carboxylate (PubChem CID 102540929) has the molecular formula C22H35N3O4 and a molecular weight of 405.54 g/mol. Its IUPAC name is tert-butyl 2-[6-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]-3-pyridinyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[6-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]-3-pyridinyl]pyrrolidine-1-carboxylate
PubChem CID102540929
Molecular FormulaC22H35N3O4
Molecular Weight405.54 g/mol
Exact Mass405.26
IUPAC Nametert-butyl 2-[6-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]-3-pyridinyl]pyrrolidine-1-carboxylate
SMILESCC(C)N(C(=O)OC(C)(C)C)c1ccc(C2CCCN2C(=O)OC(C)(C)C)cn1
InChIInChI=1S/C22H35N3O4/c1-15(2)25(20(27)29-22(6,7)8)18-12-11-16(14-23-18)17-10-9-13-24(17)19(26)28-21(3,4)5/h11-12,14-15,17H,9-10,13H2,1-8H3
InChIKeyMKSJVBYALVEDAF-UHFFFAOYSA-N
XLogP5.30
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.54
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[5-(1-ethylpyrrolidin-2-yl)-2-pyridinyl]-N-propan-2-ylcarbamate
CID 102540926
tert-butyl N-[5-[1-(2-methylpropyl)piperidin-2-yl]-2-pyridinyl]-N-propan-2-ylcarbamate
CID 102540942
tert-butyl 2-[6-(2-methylpropylamino)-3-pyridinyl]pyrrolidine-1-carboxylate
CID 102540161
tert-butyl N-butan-2-yl-N-[5-(1-methylpiperidin-2-yl)-2-pyridinyl]carbamate
CID 102541066
tert-butyl 2-(6-piperidin-1-yl-3-pyridinyl)piperidine-1-carboxylate
CID 102541520
tert-butyl N-[5-(1-acetylpyrrolidin-2-yl)-2-pyridinyl]-N-phenylcarbamate
CID 102541375
tert-butyl 2-(3,4-dichlorophenyl)pyrrolidine-1-carboxylate
CID 65142557
tert-butyl 2-[6-(propylamino)-3-pyridinyl]pyrrolidine-1-carboxylate
CID 102540097
4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 86309421
tert-butyl N-[5-(1-ethylpyrrolidin-2-yl)-2-pyridinyl]-N-(2-methylpropyl)carbamate
CID 102540766
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]-3-pyridinyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[6-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]-3-pyridinyl]pyrrolidine-1-carboxylate (CID 102540929) is tert-butyl 2-[6-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]-3-pyridinyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[6-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]-3-pyridinyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[6-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]-3-pyridinyl]pyrrolidine-1-carboxylate is CC(C)N(C(=O)OC(C)(C)C)c1ccc(C2CCCN2C(=O)OC(C)(C)C)cn1.
What is the InChIKey of tert-butyl 2-[6-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]-3-pyridinyl]pyrrolidine-1-carboxylate?
The InChIKey is MKSJVBYALVEDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O4/c1-15(2)25(20(27)29-22(6,7)8)18-12-11-16(14-23-18)17-10-9-13-24(17)19(26)28-21(3,4)5/h11-12,14-15,17H,9-10,13H2,1-8H3.
What are the key properties of tert-butyl 2-[6-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]-3-pyridinyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[6-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]-3-pyridinyl]pyrrolidine-1-carboxylate has a molecular weight of 405.54 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]-3-pyridinyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 102540929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).