[(1R,2S)-2-methylcyclopropyl]-[3-(4-nitrophenoxy)azetidin-1-yl]methanone

C14H16N2O4 — CID 99826015

IUPAC[(1R,2S)-2-methylcyclopropyl]-[3-(4-nitrophenoxy)azetidin-1-yl]methanone
SMILESC[C@H]1C[C@H]1C(=O)N1CC(Oc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C14H16N2O4/c1-9-6-13(9)14(17)15-7-12(8-15)20-11-4-2-10(3-5-11)16(18)19/h2-5,9,12-13H,6-8H2,1H3/t9-,13+/m0/s1
InChIKeyWKGXAILQYCTNTJ-TVQRCGJNSA-N
MW276.29 g/mol
LogP1.84
Rot. Bonds4

About [(1R,2S)-2-methylcyclopropyl]-[3-(4-nitrophenoxy)azetidin-1-yl]methanone

[(1R,2S)-2-methylcyclopropyl]-[3-(4-nitrophenoxy)azetidin-1-yl]methanone (PubChem CID 99826015) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is [(1R,2S)-2-methylcyclopropyl]-[3-(4-nitrophenoxy)azetidin-1-yl]methanone.

Molecular Properties

Compound Name[(1R,2S)-2-methylcyclopropyl]-[3-(4-nitrophenoxy)azetidin-1-yl]methanone
PubChem CID99826015
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name[(1R,2S)-2-methylcyclopropyl]-[3-(4-nitrophenoxy)azetidin-1-yl]methanone
SMILESC[C@H]1C[C@H]1C(=O)N1CC(Oc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C14H16N2O4/c1-9-6-13(9)14(17)15-7-12(8-15)20-11-4-2-10(3-5-11)16(18)19/h2-5,9,12-13H,6-8H2,1H3/t9-,13+/m0/s1
InChIKeyWKGXAILQYCTNTJ-TVQRCGJNSA-N
XLogP1.84
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[3-(4-nitrophenoxy)azetidin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 99826031
[(1S,2R)-2-methylcyclopropyl]-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 9496274
[(2S,4S)-2-methylpiperidin-4-yl]-[4-(4-nitrophenoxy)piperidin-1-yl]methanone
CID 120635904
(4-nitrophenyl) 3,5-dimethylpiperidine-1-carboxylate
CID 134299800
tert-butyl 3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-(4-nitrophenoxy)pyrrolidine-1-carboxylate
CID 158582888
4-[[3-(4-nitrophenoxy)azetidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 122024228
1,5-bis(4-nitrophenoxy)cyclooctane
CID 9437151
1-cyclopentyloxy-4-nitrobenzene
CID 19616619
(2S)-2-amino-1-[4-(4-nitrophenoxy)piperidin-1-yl]propan-1-one
CID 119334478
N,N-dimethyl-4-(4-nitrophenoxy)cyclohexan-1-amine
CID 176696770
[3-(4-nitrophenoxy)azetidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 99825931
tert-butyl 4-(4-nitrophenoxy)piperidine-1-carboxylate;4-(4-nitrophenoxy)piperidine
CID 161229306

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-methylcyclopropyl]-[3-(4-nitrophenoxy)azetidin-1-yl]methanone?
The IUPAC name of [(1R,2S)-2-methylcyclopropyl]-[3-(4-nitrophenoxy)azetidin-1-yl]methanone (CID 99826015) is [(1R,2S)-2-methylcyclopropyl]-[3-(4-nitrophenoxy)azetidin-1-yl]methanone.
What is the SMILES notation for [(1R,2S)-2-methylcyclopropyl]-[3-(4-nitrophenoxy)azetidin-1-yl]methanone?
The canonical SMILES for [(1R,2S)-2-methylcyclopropyl]-[3-(4-nitrophenoxy)azetidin-1-yl]methanone is C[C@H]1C[C@H]1C(=O)N1CC(Oc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of [(1R,2S)-2-methylcyclopropyl]-[3-(4-nitrophenoxy)azetidin-1-yl]methanone?
The InChIKey is WKGXAILQYCTNTJ-TVQRCGJNSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-9-6-13(9)14(17)15-7-12(8-15)20-11-4-2-10(3-5-11)16(18)19/h2-5,9,12-13H,6-8H2,1H3/t9-,13+/m0/s1.
What are the key properties of [(1R,2S)-2-methylcyclopropyl]-[3-(4-nitrophenoxy)azetidin-1-yl]methanone?
[(1R,2S)-2-methylcyclopropyl]-[3-(4-nitrophenoxy)azetidin-1-yl]methanone has a molecular weight of 276.29 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-methylcyclopropyl]-[3-(4-nitrophenoxy)azetidin-1-yl]methanone is sourced from PubChem (CID 99826015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).