[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate

C18H23N3O5 — CID 7649945

IUPAC[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate
SMILESC[C@@H](OC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1)C(=O)NC1CCCC1
InChIInChI=1S/C18H23N3O5/c1-11(17(22)20-13-4-2-3-5-13)26-18(23)12-6-9-15(19-14-7-8-14)16(10-12)21(24)25/h6,9-11,13-14,19H,2-5,7-8H2,1H3,(H,20,22)/t11-/m1/s1
InChIKeyKUMDWFAKWUBFPU-LLVKDONJSA-N
MW361.40 g/mol
LogP2.77
Rot. Bonds7

About [(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate

[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate (PubChem CID 7649945) has the molecular formula C18H23N3O5 and a molecular weight of 361.40 g/mol. Its IUPAC name is [(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate
PubChem CID7649945
Molecular FormulaC18H23N3O5
Molecular Weight361.40 g/mol
Exact Mass361.16
IUPAC Name[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate
SMILESC[C@@H](OC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1)C(=O)NC1CCCC1
InChIInChI=1S/C18H23N3O5/c1-11(17(22)20-13-4-2-3-5-13)26-18(23)12-6-9-15(19-14-7-8-14)16(10-12)21(24)25/h6,9-11,13-14,19H,2-5,7-8H2,1H3,(H,20,22)/t11-/m1/s1
InChIKeyKUMDWFAKWUBFPU-LLVKDONJSA-N
XLogP2.77
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 52.77
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

[(2R)-1-anilino-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7649941
[(2S)-1-anilino-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7649940
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-bromo-3-nitrobenzoate
CID 7726026
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 9389182
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 8630088
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 8630084
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7649993
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 55422457
[1-(cyclohexylamino)-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 42902111
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7378878
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 42982182
[2-(cyclopentylamino)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7650106

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate?
The IUPAC name of [(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate (CID 7649945) is [(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate.
What is the SMILES notation for [(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate?
The canonical SMILES for [(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate is C[C@@H](OC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1)C(=O)NC1CCCC1.
What is the InChIKey of [(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate?
The InChIKey is KUMDWFAKWUBFPU-LLVKDONJSA-N. The full InChI is InChI=1S/C18H23N3O5/c1-11(17(22)20-13-4-2-3-5-13)26-18(23)12-6-9-15(19-14-7-8-14)16(10-12)21(24)25/h6,9-11,13-14,19H,2-5,7-8H2,1H3,(H,20,22)/t11-/m1/s1.
What are the key properties of [(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate?
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate has a molecular weight of 361.40 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate is sourced from PubChem (CID 7649945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).