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

C11H13N3O4 — CID 140514379

IUPACmethyl N-[1-(4-nitrophenyl)azetidin-3-yl]carbamate
SMILESCOC(=O)NC1CN(c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C11H13N3O4/c1-18-11(15)12-8-6-13(7-8)9-2-4-10(5-3-9)14(16)17/h2-5,8H,6-7H2,1H3,(H,12,15)
InChIKeyINIPCRPGDBGZEP-UHFFFAOYSA-N
MW251.24 g/mol
LogP1.14
Rot. Bonds3

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

methyl N-[1-(4-nitrophenyl)azetidin-3-yl]carbamate (PubChem CID 140514379) has the molecular formula C11H13N3O4 and a molecular weight of 251.24 g/mol. Its IUPAC name is methyl N-[1-(4-nitrophenyl)azetidin-3-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-(4-nitrophenyl)azetidin-3-yl]carbamate
PubChem CID140514379
Molecular FormulaC11H13N3O4
Molecular Weight251.24 g/mol
Exact Mass251.09
IUPAC Namemethyl N-[1-(4-nitrophenyl)azetidin-3-yl]carbamate
SMILESCOC(=O)NC1CN(c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C11H13N3O4/c1-18-11(15)12-8-6-13(7-8)9-2-4-10(5-3-9)14(16)17/h2-5,8H,6-7H2,1H3,(H,12,15)
InChIKeyINIPCRPGDBGZEP-UHFFFAOYSA-N
XLogP1.14
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 51.14
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

tert-butyl N-[1-(4-nitrophenyl)azetidin-3-yl]carbamate
CID 86594866
2,6-dimethyl-4-(4-nitrophenyl)piperazine-1-carboxylic acid
CID 22134719
N-[1-(4-nitrophenyl)pyrrolidin-3-yl]propanamide
CID 91082159
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
2-methoxy-N-[1-(4-nitrophenyl)piperidin-4-yl]acetamide
CID 47054291
methyl 1-(4-nitrophenyl)aziridine-2-carboxylate
CID 11368029
methyl 4-(4-nitrophenyl)piperazine-1-carboxylate
CID 2838036
(2R,6R)-2,6-dimethyl-4-(4-nitrophenyl)morpholine
CID 7062388
ethyl 3-(4-nitrophenyl)-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 59667549
tert-butyl (3aS,6aS)-2-(4-nitrophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 129387382
1-(4-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 63032721
tert-butyl N-[(3S)-1-(2-chloro-4-nitrophenyl)pyrrolidin-3-yl]carbamate
CID 133316274

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-(4-nitrophenyl)azetidin-3-yl]carbamate?
The IUPAC name of methyl N-[1-(4-nitrophenyl)azetidin-3-yl]carbamate (CID 140514379) is methyl N-[1-(4-nitrophenyl)azetidin-3-yl]carbamate.
What is the SMILES notation for methyl N-[1-(4-nitrophenyl)azetidin-3-yl]carbamate?
The canonical SMILES for methyl N-[1-(4-nitrophenyl)azetidin-3-yl]carbamate is COC(=O)NC1CN(c2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of methyl N-[1-(4-nitrophenyl)azetidin-3-yl]carbamate?
The InChIKey is INIPCRPGDBGZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4/c1-18-11(15)12-8-6-13(7-8)9-2-4-10(5-3-9)14(16)17/h2-5,8H,6-7H2,1H3,(H,12,15).
What are the key properties of methyl N-[1-(4-nitrophenyl)azetidin-3-yl]carbamate?
methyl N-[1-(4-nitrophenyl)azetidin-3-yl]carbamate has a molecular weight of 251.24 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-(4-nitrophenyl)azetidin-3-yl]carbamate is sourced from PubChem (CID 140514379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).