tert-butyl N-(6-hexyl-3-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate

C21H35N3O4 — CID 15457951

IUPACtert-butyl N-(6-hexyl-3-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
SMILESCCCCCCc1ccc(N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cn1
InChIInChI=1S/C21H35N3O4/c1-8-9-10-11-12-16-13-14-17(15-22-16)24(19(26)28-21(5,6)7)23-18(25)27-20(2,3)4/h13-15H,8-12H2,1-7H3,(H,23,25)
InChIKeyYUYODPLGVIPGPR-UHFFFAOYSA-N
MW393.53 g/mol
LogP5.39
Rot. Bonds6

About tert-butyl N-(6-hexyl-3-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate

tert-butyl N-(6-hexyl-3-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate (PubChem CID 15457951) has the molecular formula C21H35N3O4 and a molecular weight of 393.53 g/mol. Its IUPAC name is tert-butyl N-(6-hexyl-3-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-(6-hexyl-3-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
PubChem CID15457951
Molecular FormulaC21H35N3O4
Molecular Weight393.53 g/mol
Exact Mass393.26
IUPAC Nametert-butyl N-(6-hexyl-3-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
SMILESCCCCCCc1ccc(N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cn1
InChIInChI=1S/C21H35N3O4/c1-8-9-10-11-12-16-13-14-17(15-22-16)24(19(26)28-21(5,6)7)23-18(25)27-20(2,3)4/h13-15H,8-12H2,1-7H3,(H,23,25)
InChIKeyYUYODPLGVIPGPR-UHFFFAOYSA-N
XLogP5.39
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.53
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-quinoxalin-6-ylcarbamate
CID 155304905
tert-butyl N-isoquinolin-7-yl-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 139593165
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[4-(trifluoromethoxy)phenyl]carbamate
CID 59754625
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(1-methylpyrazol-4-yl)carbamate
CID 11426954
tert-butyl 6-(4-hydroxybutyl)pyridine-3-carboxylate
CID 135261986
tert-butyl 3-hexylpyrido[3,4-b]indole-9-carboxylate
CID 135059896
tert-butyl N-[hexyl(quinoxalin-2-yl)amino]carbamate
CID 155747432
tert-butyl N-[6-[formyl(pentyl)amino]-3-pyridinyl]carbamate
CID 123908026
[5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]methyl methanesulfonate
CID 118905606
tert-butyl N-[4-(2-methoxyethoxyiminomethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 87290838
tert-butyl N-[(5-fluoro-2-pyridinyl)methyl]-N-methylcarbamate
CID 133059742
tert-butyl N-[6-(dipropylamino)-3-pyridinyl]carbamate
CID 113015728

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(6-hexyl-3-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The IUPAC name of tert-butyl N-(6-hexyl-3-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate (CID 15457951) is tert-butyl N-(6-hexyl-3-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate.
What is the SMILES notation for tert-butyl N-(6-hexyl-3-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The canonical SMILES for tert-butyl N-(6-hexyl-3-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate is CCCCCCc1ccc(N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cn1.
What is the InChIKey of tert-butyl N-(6-hexyl-3-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The InChIKey is YUYODPLGVIPGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O4/c1-8-9-10-11-12-16-13-14-17(15-22-16)24(19(26)28-21(5,6)7)23-18(25)27-20(2,3)4/h13-15H,8-12H2,1-7H3,(H,23,25).
What are the key properties of tert-butyl N-(6-hexyl-3-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
tert-butyl N-(6-hexyl-3-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate has a molecular weight of 393.53 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(6-hexyl-3-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate is sourced from PubChem (CID 15457951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).