tert-butyl N-[1-(4-nitrophenyl)azetidin-3-yl]carbamate

C14H19N3O4 — CID 86594866

IUPACtert-butyl N-[1-(4-nitrophenyl)azetidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CN(c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C14H19N3O4/c1-14(2,3)21-13(18)15-10-8-16(9-10)11-4-6-12(7-5-11)17(19)20/h4-7,10H,8-9H2,1-3H3,(H,15,18)
InChIKeyJEMODJPTQZUWFU-UHFFFAOYSA-N
MW293.32 g/mol
LogP2.31
Rot. Bonds3

About tert-butyl N-[1-(4-nitrophenyl)azetidin-3-yl]carbamate

tert-butyl N-[1-(4-nitrophenyl)azetidin-3-yl]carbamate (PubChem CID 86594866) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is tert-butyl N-[1-(4-nitrophenyl)azetidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-nitrophenyl)azetidin-3-yl]carbamate
PubChem CID86594866
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Nametert-butyl N-[1-(4-nitrophenyl)azetidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CN(c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C14H19N3O4/c1-14(2,3)21-13(18)15-10-8-16(9-10)11-4-6-12(7-5-11)17(19)20/h4-7,10H,8-9H2,1-3H3,(H,15,18)
InChIKeyJEMODJPTQZUWFU-UHFFFAOYSA-N
XLogP2.31
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl N-[1-(4-nitrophenyl)azetidin-3-yl]carbamate
CID 140514379
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 (3aS,6aS)-2-(4-nitrophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 129387382
tert-butyl N-[(3S)-1-(2-chloro-4-nitrophenyl)pyrrolidin-3-yl]carbamate
CID 133316274
tert-butyl N-[(3R)-1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 53256253
tert-butyl N-[1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]carbamate
CID 77496342
tert-butyl N-[(3R)-1-(5-nitro-2-pyridinyl)piperidin-3-yl]carbamate
CID 97174007
tert-butyl N-[(3S)-1-(6-nitro-3-pyridinyl)pyrrolidin-3-yl]carbamate
CID 175930356
tert-butyl 3-[(4-nitrobenzoyl)oxycarbonylamino]azetidine-1-carboxylate
CID 130434410
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
tert-butyl N-[(3R,5S)-5-(hydroxymethyl)-1-(4-nitrophenyl)sulfonylpyrrolidin-3-yl]carbamate
CID 129047575
tert-butyl N-[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]carbamate
CID 133328196

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-nitrophenyl)azetidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(4-nitrophenyl)azetidin-3-yl]carbamate (CID 86594866) is tert-butyl N-[1-(4-nitrophenyl)azetidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-nitrophenyl)azetidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-nitrophenyl)azetidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CN(c2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of tert-butyl N-[1-(4-nitrophenyl)azetidin-3-yl]carbamate?
The InChIKey is JEMODJPTQZUWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-14(2,3)21-13(18)15-10-8-16(9-10)11-4-6-12(7-5-11)17(19)20/h4-7,10H,8-9H2,1-3H3,(H,15,18).
What are the key properties of tert-butyl N-[1-(4-nitrophenyl)azetidin-3-yl]carbamate?
tert-butyl N-[1-(4-nitrophenyl)azetidin-3-yl]carbamate has a molecular weight of 293.32 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-nitrophenyl)azetidin-3-yl]carbamate is sourced from PubChem (CID 86594866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).