[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 5-chloro-2-nitrobenzoate

C14H15ClN2O6 — CID 8604071

IUPAC[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 5-chloro-2-nitrobenzoate
SMILESO=C(COC(=O)c1cc(Cl)ccc1[N+](=O)[O-])NC[C@@H]1CCCO1
InChIInChI=1S/C14H15ClN2O6/c15-9-3-4-12(17(20)21)11(6-9)14(19)23-8-13(18)16-7-10-2-1-5-22-10/h3-4,6,10H,1-2,5,7-8H2,(H,16,18)/t10-/m0/s1
InChIKeyCPKYUQKCGBCHLO-JTQLQIEISA-N
MW342.74 g/mol
LogP1.70
Rot. Bonds6

About [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 5-chloro-2-nitrobenzoate

[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 5-chloro-2-nitrobenzoate (PubChem CID 8604071) has the molecular formula C14H15ClN2O6 and a molecular weight of 342.74 g/mol. Its IUPAC name is [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 5-chloro-2-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 5-chloro-2-nitrobenzoate
PubChem CID8604071
Molecular FormulaC14H15ClN2O6
Molecular Weight342.74 g/mol
Exact Mass342.06
IUPAC Name[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 5-chloro-2-nitrobenzoate
SMILESO=C(COC(=O)c1cc(Cl)ccc1[N+](=O)[O-])NC[C@@H]1CCCO1
InChIInChI=1S/C14H15ClN2O6/c15-9-3-4-12(17(20)21)11(6-9)14(19)23-8-13(18)16-7-10-2-1-5-22-10/h3-4,6,10H,1-2,5,7-8H2,(H,16,18)/t10-/m0/s1
InChIKeyCPKYUQKCGBCHLO-JTQLQIEISA-N
XLogP1.70
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.74
LogP ≤ 51.70
H-Bond Donors ≤ 51
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

oxolan-2-ylmethyl 5-chloro-2-nitrobenzoate
CID 60643030
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 4-chloro-3-nitrobenzoate
CID 2622287
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(4-chlorophenyl)sulfanyl-5-nitrobenzoate
CID 42966574
4-chloro-2-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 789164
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-chlorobenzoate
CID 2362816
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 2,3-dichlorobenzoate
CID 2487426
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 3,4-dichlorobenzoate
CID 7864832
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 9286271
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-(4-methylpiperidin-1-yl)-5-nitrobenzoate
CID 7649687
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate
CID 41144173
5-chloro-2-nitro-N-(oxolan-2-ylmethyl)aniline
CID 2915714
2-(2-nitrophenoxy)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 717198

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 5-chloro-2-nitrobenzoate?
The IUPAC name of [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 5-chloro-2-nitrobenzoate (CID 8604071) is [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 5-chloro-2-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 5-chloro-2-nitrobenzoate?
The canonical SMILES for [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 5-chloro-2-nitrobenzoate is O=C(COC(=O)c1cc(Cl)ccc1[N+](=O)[O-])NC[C@@H]1CCCO1.
What is the InChIKey of [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 5-chloro-2-nitrobenzoate?
The InChIKey is CPKYUQKCGBCHLO-JTQLQIEISA-N. The full InChI is InChI=1S/C14H15ClN2O6/c15-9-3-4-12(17(20)21)11(6-9)14(19)23-8-13(18)16-7-10-2-1-5-22-10/h3-4,6,10H,1-2,5,7-8H2,(H,16,18)/t10-/m0/s1.
What are the key properties of [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 5-chloro-2-nitrobenzoate?
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 5-chloro-2-nitrobenzoate has a molecular weight of 342.74 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 5-chloro-2-nitrobenzoate is sourced from PubChem (CID 8604071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).