(2S,3S)-3-methyl-N-(3-nitro-4-pyridinyl)-2-phenylazetidine-1-carboxamide

C16H16N4O3 — CID 99584076

IUPAC(2S,3S)-3-methyl-N-(3-nitro-4-pyridinyl)-2-phenylazetidine-1-carboxamide
SMILESC[C@H]1CN(C(=O)Nc2ccncc2[N+](=O)[O-])[C@@H]1c1ccccc1
InChIInChI=1S/C16H16N4O3/c1-11-10-19(15(11)12-5-3-2-4-6-12)16(21)18-13-7-8-17-9-14(13)20(22)23/h2-9,11,15H,10H2,1H3,(H,17,18,21)/t11-,15-/m0/s1
InChIKeyCYAIYJAKRUAPTI-NHYWBVRUSA-N
MW312.33 g/mol
LogP3.21
Rot. Bonds3

About (2S,3S)-3-methyl-N-(3-nitro-4-pyridinyl)-2-phenylazetidine-1-carboxamide

(2S,3S)-3-methyl-N-(3-nitro-4-pyridinyl)-2-phenylazetidine-1-carboxamide (PubChem CID 99584076) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is (2S,3S)-3-methyl-N-(3-nitro-4-pyridinyl)-2-phenylazetidine-1-carboxamide.

Molecular Properties

Compound Name(2S,3S)-3-methyl-N-(3-nitro-4-pyridinyl)-2-phenylazetidine-1-carboxamide
PubChem CID99584076
Molecular FormulaC16H16N4O3
Molecular Weight312.33 g/mol
Exact Mass312.12
IUPAC Name(2S,3S)-3-methyl-N-(3-nitro-4-pyridinyl)-2-phenylazetidine-1-carboxamide
SMILESC[C@H]1CN(C(=O)Nc2ccncc2[N+](=O)[O-])[C@@H]1c1ccccc1
InChIInChI=1S/C16H16N4O3/c1-11-10-19(15(11)12-5-3-2-4-6-12)16(21)18-13-7-8-17-9-14(13)20(22)23/h2-9,11,15H,10H2,1H3,(H,17,18,21)/t11-,15-/m0/s1
InChIKeyCYAIYJAKRUAPTI-NHYWBVRUSA-N
XLogP3.21
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 53.21
H-Bond Donors ≤ 51
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

N-(3-nitro-4-pyridinyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide
CID 84599457
2,2-dimethyl-N-(3-nitro-4-pyridinyl)pyrrolidine-1-carboxamide
CID 84599524
4-(1-ethylpyrazol-4-yl)-N-(3-nitro-4-pyridinyl)piperidine-1-carboxamide
CID 84599768
N-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-methyl-2-phenylazetidine-1-carboxamide
CID 86799645
(2R,3R)-N-(2-methoxypyrimidin-4-yl)-3-methyl-2-phenylazetidine-1-carboxamide
CID 125139334
1-(3-methyl-2-phenylazetidin-1-yl)-3-pyridin-3-ylprop-2-en-1-one
CID 71993670
1-(2-cyclopropylethyl)-1-methyl-3-(3-nitro-4-pyridinyl)urea
CID 75484288
(2R,3S)-N-(cyclopropylmethyl)-3-methyl-2-phenylazetidine-1-carboxamide
CID 99774852
2-cyclopropyl-2-[(3-nitro-4-pyridinyl)amino]propanoic acid
CID 64668069
(2R,3S)-N-(3-ethyl-5-methyl-1,2-oxazol-4-yl)-3-methyl-2-phenylazetidine-1-carboxamide
CID 124568403
2-[(3-nitro-4-pyridinyl)amino]-1-phenylethanone
CID 91754130
(7R)-N-(2-nitrophenyl)-5-oxo-7-phenyl-1,4-diazepane-1-carboxamide
CID 51961669

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-N-(3-nitro-4-pyridinyl)-2-phenylazetidine-1-carboxamide?
The IUPAC name of (2S,3S)-3-methyl-N-(3-nitro-4-pyridinyl)-2-phenylazetidine-1-carboxamide (CID 99584076) is (2S,3S)-3-methyl-N-(3-nitro-4-pyridinyl)-2-phenylazetidine-1-carboxamide.
What is the SMILES notation for (2S,3S)-3-methyl-N-(3-nitro-4-pyridinyl)-2-phenylazetidine-1-carboxamide?
The canonical SMILES for (2S,3S)-3-methyl-N-(3-nitro-4-pyridinyl)-2-phenylazetidine-1-carboxamide is C[C@H]1CN(C(=O)Nc2ccncc2[N+](=O)[O-])[C@@H]1c1ccccc1.
What is the InChIKey of (2S,3S)-3-methyl-N-(3-nitro-4-pyridinyl)-2-phenylazetidine-1-carboxamide?
The InChIKey is CYAIYJAKRUAPTI-NHYWBVRUSA-N. The full InChI is InChI=1S/C16H16N4O3/c1-11-10-19(15(11)12-5-3-2-4-6-12)16(21)18-13-7-8-17-9-14(13)20(22)23/h2-9,11,15H,10H2,1H3,(H,17,18,21)/t11-,15-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-N-(3-nitro-4-pyridinyl)-2-phenylazetidine-1-carboxamide?
(2S,3S)-3-methyl-N-(3-nitro-4-pyridinyl)-2-phenylazetidine-1-carboxamide has a molecular weight of 312.33 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-N-(3-nitro-4-pyridinyl)-2-phenylazetidine-1-carboxamide is sourced from PubChem (CID 99584076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).