[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate

C14H15ClN2O5 — CID 9286271

IUPAC[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
SMILESC[C@H](NC(=O)COC(=O)c1cc(Cl)ccc1[N+](=O)[O-])C1CC1
InChIInChI=1S/C14H15ClN2O5/c1-8(9-2-3-9)16-13(18)7-22-14(19)11-6-10(15)4-5-12(11)17(20)21/h4-6,8-9H,2-3,7H2,1H3,(H,16,18)/t8-/m0/s1
InChIKeyWTULSYVSSMLZFM-QMMMGPOBSA-N
MW326.74 g/mol
LogP2.32
Rot. Bonds6

About [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate

[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate (PubChem CID 9286271) has the molecular formula C14H15ClN2O5 and a molecular weight of 326.74 g/mol. Its IUPAC name is [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate.

Molecular Properties

Compound Name[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
PubChem CID9286271
Molecular FormulaC14H15ClN2O5
Molecular Weight326.74 g/mol
Exact Mass326.07
IUPAC Name[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
SMILESC[C@H](NC(=O)COC(=O)c1cc(Cl)ccc1[N+](=O)[O-])C1CC1
InChIInChI=1S/C14H15ClN2O5/c1-8(9-2-3-9)16-13(18)7-22-14(19)11-6-10(15)4-5-12(11)17(20)21/h4-6,8-9H,2-3,7H2,1H3,(H,16,18)/t8-/m0/s1
InChIKeyWTULSYVSSMLZFM-QMMMGPOBSA-N
XLogP2.32
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.74
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 9286430
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 55314955
[2-[[(2R,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 9286249
[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 8515326
[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 8603990
[2-(ethoxycarbonylamino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2590130
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2640518
[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 5-chloro-2-nitrobenzoate
CID 9286255
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2356570
[2-(cyclopropylamino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2097880
[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 8604082
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 5-chloro-2-nitrobenzoate
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Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate?
The IUPAC name of [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate (CID 9286271) is [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate.
What is the SMILES notation for [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate?
The canonical SMILES for [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate is C[C@H](NC(=O)COC(=O)c1cc(Cl)ccc1[N+](=O)[O-])C1CC1.
What is the InChIKey of [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate?
The InChIKey is WTULSYVSSMLZFM-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H15ClN2O5/c1-8(9-2-3-9)16-13(18)7-22-14(19)11-6-10(15)4-5-12(11)17(20)21/h4-6,8-9H,2-3,7H2,1H3,(H,16,18)/t8-/m0/s1.
What are the key properties of [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate?
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate has a molecular weight of 326.74 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate is sourced from PubChem (CID 9286271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).