tert-butyl N-[1-(2-amino-4-pyridinyl)azetidin-3-yl]carbamate;tert-butyl N-[1-(2-nitro-4-pyridinyl)azetidin-3-yl]carbamate

C26H38N8O6 — CID 158072796

IUPACtert-butyl N-[1-(2-amino-4-pyridinyl)azetidin-3-yl]carbamate;tert-butyl N-[1-(2-nitro-4-pyridinyl)azetidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CN(c2ccnc(N)c2)C1.CC(C)(C)OC(=O)NC1CN(c2ccnc([N+](=O)[O-])c2)C1
InChIInChI=1S/C13H18N4O4.C13H20N4O2/c1-13(2,3)21-12(18)15-9-7-16(8-9)10-4-5-14-11(6-10)17(19)20;1-13(2,3)19-12(18)16-9-7-17(8-9)10-4-5-15-11(14)6-10/h4-6,9H,7-8H2,1-3H3,(H,15,18);4-6,9H,7-8H2,1-3H3,(H2,14,15)(H,16,18)
InChIKeyFLZYOLUFIGHHOR-UHFFFAOYSA-N
MW558.64 g/mol
LogP3.08
Rot. Bonds5

About tert-butyl N-[1-(2-amino-4-pyridinyl)azetidin-3-yl]carbamate;tert-butyl N-[1-(2-nitro-4-pyridinyl)azetidin-3-yl]carbamate

tert-butyl N-[1-(2-amino-4-pyridinyl)azetidin-3-yl]carbamate;tert-butyl N-[1-(2-nitro-4-pyridinyl)azetidin-3-yl]carbamate (PubChem CID 158072796) has the molecular formula C26H38N8O6 and a molecular weight of 558.64 g/mol. Its IUPAC name is tert-butyl N-[1-(2-amino-4-pyridinyl)azetidin-3-yl]carbamate;tert-butyl N-[1-(2-nitro-4-pyridinyl)azetidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(2-amino-4-pyridinyl)azetidin-3-yl]carbamate;tert-butyl N-[1-(2-nitro-4-pyridinyl)azetidin-3-yl]carbamate
PubChem CID158072796
Molecular FormulaC26H38N8O6
Molecular Weight558.64 g/mol
Exact Mass558.29
IUPAC Nametert-butyl N-[1-(2-amino-4-pyridinyl)azetidin-3-yl]carbamate;tert-butyl N-[1-(2-nitro-4-pyridinyl)azetidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CN(c2ccnc(N)c2)C1.CC(C)(C)OC(=O)NC1CN(c2ccnc([N+](=O)[O-])c2)C1
InChIInChI=1S/C13H18N4O4.C13H20N4O2/c1-13(2,3)21-12(18)15-9-7-16(8-9)10-4-5-14-11(6-10)17(19)20;1-13(2,3)19-12(18)16-9-7-17(8-9)10-4-5-15-11(14)6-10/h4-6,9H,7-8H2,1-3H3,(H,15,18);4-6,9H,7-8H2,1-3H3,(H2,14,15)(H,16,18)
InChIKeyFLZYOLUFIGHHOR-UHFFFAOYSA-N
XLogP3.08
TPSA178.08 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.64
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-(4-nitrophenyl)azetidin-3-yl]carbamate
CID 86594866
tert-butyl N-[(3S)-1-(6-nitro-3-pyridinyl)pyrrolidin-3-yl]carbamate
CID 175930356
tert-butyl N-[1-(2-chloro-4-pyridinyl)pyrrolidin-3-yl]carbamate
CID 121204853
tert-butyl N-[(3R)-1-(2-methyl-4-pyridinyl)pyrrolidin-3-yl]carbamate
CID 165092295
tert-butyl N-[1-[3-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-5-nitrophenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate
CID 58865586
tert-butyl N-[1-(3-bromo-4-nitrophenyl)pyrrolidin-3-yl]carbamate
CID 67460423
tert-butyl N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]carbamate
CID 86656708
tert-butyl N-[1-[2-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]carbamate
CID 67342449
tert-butyl N-[1-(4-amino-2-pyridinyl)piperidin-3-yl]carbamate
CID 91811841
tert-butyl N-[(5S)-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate
CID 129233094
tert-butyl N-[3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate
CID 129216529
tert-butyl N-[(3R)-1-(5-nitro-2-pyridinyl)piperidin-3-yl]carbamate
CID 97174007

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(2-amino-4-pyridinyl)azetidin-3-yl]carbamate;tert-butyl N-[1-(2-nitro-4-pyridinyl)azetidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(2-amino-4-pyridinyl)azetidin-3-yl]carbamate;tert-butyl N-[1-(2-nitro-4-pyridinyl)azetidin-3-yl]carbamate (CID 158072796) is tert-butyl N-[1-(2-amino-4-pyridinyl)azetidin-3-yl]carbamate;tert-butyl N-[1-(2-nitro-4-pyridinyl)azetidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(2-amino-4-pyridinyl)azetidin-3-yl]carbamate;tert-butyl N-[1-(2-nitro-4-pyridinyl)azetidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(2-amino-4-pyridinyl)azetidin-3-yl]carbamate;tert-butyl N-[1-(2-nitro-4-pyridinyl)azetidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CN(c2ccnc(N)c2)C1.CC(C)(C)OC(=O)NC1CN(c2ccnc([N+](=O)[O-])c2)C1.
What is the InChIKey of tert-butyl N-[1-(2-amino-4-pyridinyl)azetidin-3-yl]carbamate;tert-butyl N-[1-(2-nitro-4-pyridinyl)azetidin-3-yl]carbamate?
The InChIKey is FLZYOLUFIGHHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4.C13H20N4O2/c1-13(2,3)21-12(18)15-9-7-16(8-9)10-4-5-14-11(6-10)17(19)20;1-13(2,3)19-12(18)16-9-7-17(8-9)10-4-5-15-11(14)6-10/h4-6,9H,7-8H2,1-3H3,(H,15,18);4-6,9H,7-8H2,1-3H3,(H2,14,15)(H,16,18).
What are the key properties of tert-butyl N-[1-(2-amino-4-pyridinyl)azetidin-3-yl]carbamate;tert-butyl N-[1-(2-nitro-4-pyridinyl)azetidin-3-yl]carbamate?
tert-butyl N-[1-(2-amino-4-pyridinyl)azetidin-3-yl]carbamate;tert-butyl N-[1-(2-nitro-4-pyridinyl)azetidin-3-yl]carbamate has a molecular weight of 558.64 g/mol, XLogP of 3.08, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(2-amino-4-pyridinyl)azetidin-3-yl]carbamate;tert-butyl N-[1-(2-nitro-4-pyridinyl)azetidin-3-yl]carbamate is sourced from PubChem (CID 158072796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).