(2S)-N-[3-[[(3-nitro-2-pyridinyl)amino]methyl]phenyl]oxolane-2-carboxamide

C17H18N4O4 — CID 94825831

IUPAC(2S)-N-[3-[[(3-nitro-2-pyridinyl)amino]methyl]phenyl]oxolane-2-carboxamide
SMILESO=C(Nc1cccc(CNc2ncccc2[N+](=O)[O-])c1)[C@@H]1CCCO1
InChIInChI=1S/C17H18N4O4/c22-17(15-7-3-9-25-15)20-13-5-1-4-12(10-13)11-19-16-14(21(23)24)6-2-8-18-16/h1-2,4-6,8,10,15H,3,7,9,11H2,(H,18,19)(H,20,22)/t15-/m0/s1
InChIKeyCVWFWEQAQLIPES-HNNXBMFYSA-N
MW342.36 g/mol
LogP2.72
Rot. Bonds6

About (2S)-N-[3-[[(3-nitro-2-pyridinyl)amino]methyl]phenyl]oxolane-2-carboxamide

(2S)-N-[3-[[(3-nitro-2-pyridinyl)amino]methyl]phenyl]oxolane-2-carboxamide (PubChem CID 94825831) has the molecular formula C17H18N4O4 and a molecular weight of 342.36 g/mol. Its IUPAC name is (2S)-N-[3-[[(3-nitro-2-pyridinyl)amino]methyl]phenyl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[3-[[(3-nitro-2-pyridinyl)amino]methyl]phenyl]oxolane-2-carboxamide
PubChem CID94825831
Molecular FormulaC17H18N4O4
Molecular Weight342.36 g/mol
Exact Mass342.13
IUPAC Name(2S)-N-[3-[[(3-nitro-2-pyridinyl)amino]methyl]phenyl]oxolane-2-carboxamide
SMILESO=C(Nc1cccc(CNc2ncccc2[N+](=O)[O-])c1)[C@@H]1CCCO1
InChIInChI=1S/C17H18N4O4/c22-17(15-7-3-9-25-15)20-13-5-1-4-12(10-13)11-19-16-14(21(23)24)6-2-8-18-16/h1-2,4-6,8,10,15H,3,7,9,11H2,(H,18,19)(H,20,22)/t15-/m0/s1
InChIKeyCVWFWEQAQLIPES-HNNXBMFYSA-N
XLogP2.72
TPSA106.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[[(3-propan-2-yloxypyrazin-2-yl)amino]methyl]phenyl]oxolane-2-carboxamide
CID 133442683
(2R)-N-[3-[[(3,5-dichloro-2-pyridinyl)amino]methyl]phenyl]oxolane-2-carboxamide
CID 100663858
N-[3-(methylaminomethyl)phenyl]oxolane-2-carboxamide
CID 43601839
N-[3-[(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)methyl]phenyl]oxolane-2-carboxamide
CID 133274136
N-[3-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]oxolane-2-carboxamide
CID 47982074
N-ethyl-4-[[3-[[(2S)-oxolane-2-carbonyl]amino]phenyl]methylamino]pyridine-2-carboxamide
CID 97315172
6-[[3-(oxolane-2-carbonylamino)phenyl]methylamino]pyridine-2-carboxylic acid
CID 122047903
N-[3-[[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]methyl]phenyl]oxolane-2-carboxamide
CID 133274151
2-(dimethylamino)-N-[[3-[[(2S)-oxolane-2-carbonyl]amino]phenyl]methyl]pyridine-3-carboxamide
CID 95213762
(2S)-N-[3-[[(2S)-oxolane-2-carbonyl]amino]phenyl]oxolane-2-carboxamide
CID 7027817
3-nitro-N-[[(2R)-oxolan-2-yl]methyl]pyridin-2-amine
CID 28557215
(2S)-N-[4-nitro-3-[[(2S)-oxolane-2-carbonyl]amino]phenyl]oxolane-2-carboxamide
CID 7409203

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-[[(3-nitro-2-pyridinyl)amino]methyl]phenyl]oxolane-2-carboxamide?
The IUPAC name of (2S)-N-[3-[[(3-nitro-2-pyridinyl)amino]methyl]phenyl]oxolane-2-carboxamide (CID 94825831) is (2S)-N-[3-[[(3-nitro-2-pyridinyl)amino]methyl]phenyl]oxolane-2-carboxamide.
What is the SMILES notation for (2S)-N-[3-[[(3-nitro-2-pyridinyl)amino]methyl]phenyl]oxolane-2-carboxamide?
The canonical SMILES for (2S)-N-[3-[[(3-nitro-2-pyridinyl)amino]methyl]phenyl]oxolane-2-carboxamide is O=C(Nc1cccc(CNc2ncccc2[N+](=O)[O-])c1)[C@@H]1CCCO1.
What is the InChIKey of (2S)-N-[3-[[(3-nitro-2-pyridinyl)amino]methyl]phenyl]oxolane-2-carboxamide?
The InChIKey is CVWFWEQAQLIPES-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H18N4O4/c22-17(15-7-3-9-25-15)20-13-5-1-4-12(10-13)11-19-16-14(21(23)24)6-2-8-18-16/h1-2,4-6,8,10,15H,3,7,9,11H2,(H,18,19)(H,20,22)/t15-/m0/s1.
What are the key properties of (2S)-N-[3-[[(3-nitro-2-pyridinyl)amino]methyl]phenyl]oxolane-2-carboxamide?
(2S)-N-[3-[[(3-nitro-2-pyridinyl)amino]methyl]phenyl]oxolane-2-carboxamide has a molecular weight of 342.36 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-[[(3-nitro-2-pyridinyl)amino]methyl]phenyl]oxolane-2-carboxamide is sourced from PubChem (CID 94825831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).