(2S)-N-[4-nitro-3-[[(2S)-oxolane-2-carbonyl]amino]phenyl]oxolane-2-carboxamide

C16H19N3O6 — CID 7409203

IUPAC(2S)-N-[4-nitro-3-[[(2S)-oxolane-2-carbonyl]amino]phenyl]oxolane-2-carboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])c(NC(=O)[C@@H]2CCCO2)c1)[C@@H]1CCCO1
InChIInChI=1S/C16H19N3O6/c20-15(13-3-1-7-24-13)17-10-5-6-12(19(22)23)11(9-10)18-16(21)14-4-2-8-25-14/h5-6,9,13-14H,1-4,7-8H2,(H,17,20)(H,18,21)/t13-,14-/m0/s1
InChIKeyLNSSGSMRMLZMLW-KBPBESRZSA-N
MW349.34 g/mol
LogP1.83
Rot. Bonds5

About (2S)-N-[4-nitro-3-[[(2S)-oxolane-2-carbonyl]amino]phenyl]oxolane-2-carboxamide

(2S)-N-[4-nitro-3-[[(2S)-oxolane-2-carbonyl]amino]phenyl]oxolane-2-carboxamide (PubChem CID 7409203) has the molecular formula C16H19N3O6 and a molecular weight of 349.34 g/mol. Its IUPAC name is (2S)-N-[4-nitro-3-[[(2S)-oxolane-2-carbonyl]amino]phenyl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[4-nitro-3-[[(2S)-oxolane-2-carbonyl]amino]phenyl]oxolane-2-carboxamide
PubChem CID7409203
Molecular FormulaC16H19N3O6
Molecular Weight349.34 g/mol
Exact Mass349.13
IUPAC Name(2S)-N-[4-nitro-3-[[(2S)-oxolane-2-carbonyl]amino]phenyl]oxolane-2-carboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])c(NC(=O)[C@@H]2CCCO2)c1)[C@@H]1CCCO1
InChIInChI=1S/C16H19N3O6/c20-15(13-3-1-7-24-13)17-10-5-6-12(19(22)23)11(9-10)18-16(21)14-4-2-8-25-14/h5-6,9,13-14H,1-4,7-8H2,(H,17,20)(H,18,21)/t13-,14-/m0/s1
InChIKeyLNSSGSMRMLZMLW-KBPBESRZSA-N
XLogP1.83
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 51.83
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-(2-nitrophenyl)oxolane-2-carboxamide
CID 5093204
N-[3-(cyclopentanecarbonylamino)-4-nitrophenyl]cyclopentanecarboxamide
CID 4114738
N-(5-bromo-2-methyl-3-nitrophenyl)oxolane-2-carboxamide
CID 122148444
(2S)-N-[3-[[(2S)-oxolane-2-carbonyl]amino]phenyl]oxolane-2-carboxamide
CID 7027817
(2R)-N-(3-chloro-4-cyanophenyl)oxolane-2-carboxamide
CID 900578
(2S)-N-(2-chloro-4-nitrophenyl)oxolane-2-carboxamide
CID 7306357
N-(2-fluoro-5-nitrophenyl)oxolane-2-carboxamide
CID 3283180
N-[4-[(4-chloro-3-nitrobenzoyl)amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide
CID 55782239
N-(2-hydroxy-6-nitrophenyl)oxolane-2-carboxamide
CID 107681418
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)oxolane-2-carboxamide
CID 757856
N-(2-hydroxy-4-nitrophenyl)oxane-2-carboxamide
CID 107745486
(2R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)oxolane-2-carboxamide
CID 9451672

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-nitro-3-[[(2S)-oxolane-2-carbonyl]amino]phenyl]oxolane-2-carboxamide?
The IUPAC name of (2S)-N-[4-nitro-3-[[(2S)-oxolane-2-carbonyl]amino]phenyl]oxolane-2-carboxamide (CID 7409203) is (2S)-N-[4-nitro-3-[[(2S)-oxolane-2-carbonyl]amino]phenyl]oxolane-2-carboxamide.
What is the SMILES notation for (2S)-N-[4-nitro-3-[[(2S)-oxolane-2-carbonyl]amino]phenyl]oxolane-2-carboxamide?
The canonical SMILES for (2S)-N-[4-nitro-3-[[(2S)-oxolane-2-carbonyl]amino]phenyl]oxolane-2-carboxamide is O=C(Nc1ccc([N+](=O)[O-])c(NC(=O)[C@@H]2CCCO2)c1)[C@@H]1CCCO1.
What is the InChIKey of (2S)-N-[4-nitro-3-[[(2S)-oxolane-2-carbonyl]amino]phenyl]oxolane-2-carboxamide?
The InChIKey is LNSSGSMRMLZMLW-KBPBESRZSA-N. The full InChI is InChI=1S/C16H19N3O6/c20-15(13-3-1-7-24-13)17-10-5-6-12(19(22)23)11(9-10)18-16(21)14-4-2-8-25-14/h5-6,9,13-14H,1-4,7-8H2,(H,17,20)(H,18,21)/t13-,14-/m0/s1.
What are the key properties of (2S)-N-[4-nitro-3-[[(2S)-oxolane-2-carbonyl]amino]phenyl]oxolane-2-carboxamide?
(2S)-N-[4-nitro-3-[[(2S)-oxolane-2-carbonyl]amino]phenyl]oxolane-2-carboxamide has a molecular weight of 349.34 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-nitro-3-[[(2S)-oxolane-2-carbonyl]amino]phenyl]oxolane-2-carboxamide is sourced from PubChem (CID 7409203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).