[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate

C18H20N4O5 — CID 7649995

IUPAC[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
SMILESC[C@](C#N)(NC(=O)COC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1)C1CC1
InChIInChI=1S/C18H20N4O5/c1-18(10-19,12-3-4-12)21-16(23)9-27-17(24)11-2-7-14(20-13-5-6-13)15(8-11)22(25)26/h2,7-8,12-13,20H,3-6,9H2,1H3,(H,21,23)/t18-/m1/s1
InChIKeyOOKKRGDCWLNBHJ-GOSISDBHSA-N
MW372.38 g/mol
LogP2.13
Rot. Bonds8

About [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate

[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate (PubChem CID 7649995) has the molecular formula C18H20N4O5 and a molecular weight of 372.38 g/mol. Its IUPAC name is [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
PubChem CID7649995
Molecular FormulaC18H20N4O5
Molecular Weight372.38 g/mol
Exact Mass372.14
IUPAC Name[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
SMILESC[C@](C#N)(NC(=O)COC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1)C1CC1
InChIInChI=1S/C18H20N4O5/c1-18(10-19,12-3-4-12)21-16(23)9-27-17(24)11-2-7-14(20-13-5-6-13)15(8-11)22(25)26/h2,7-8,12-13,20H,3-6,9H2,1H3,(H,21,23)/t18-/m1/s1
InChIKeyOOKKRGDCWLNBHJ-GOSISDBHSA-N
XLogP2.13
TPSA134.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-bromo-3-nitrobenzoate
CID 7726040
[2-(cyclopentylamino)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7650106
[2-(2-methoxyethylamino)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7649880
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 7851956
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7649901
[2-(2,6-diethylanilino)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7650072
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7715008
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 11911064
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7650140
[2-(butylcarbamoylamino)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 27428787
ethyl 4-(cyclopentylamino)-3-nitrobenzoate
CID 86240601
(2-oxo-2-pyrrolidin-1-ylethyl) 4-(cyclopropylamino)-3-nitrobenzoate
CID 7650148

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate?
The IUPAC name of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate (CID 7649995) is [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate.
What is the SMILES notation for [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate?
The canonical SMILES for [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate is C[C@](C#N)(NC(=O)COC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1)C1CC1.
What is the InChIKey of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate?
The InChIKey is OOKKRGDCWLNBHJ-GOSISDBHSA-N. The full InChI is InChI=1S/C18H20N4O5/c1-18(10-19,12-3-4-12)21-16(23)9-27-17(24)11-2-7-14(20-13-5-6-13)15(8-11)22(25)26/h2,7-8,12-13,20H,3-6,9H2,1H3,(H,21,23)/t18-/m1/s1.
What are the key properties of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate?
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate has a molecular weight of 372.38 g/mol, XLogP of 2.13, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate is sourced from PubChem (CID 7649995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).