[2-(cyclopentylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate

C18H23N3O5 — CID 7837411

IUPAC[2-(cyclopentylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
SMILESO=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCCC1)NC1CCCC1
InChIInChI=1S/C18H23N3O5/c22-17(19-13-5-1-2-6-13)12-26-18(23)15-11-14(21(24)25)7-8-16(15)20-9-3-4-10-20/h7-8,11,13H,1-6,9-10,12H2,(H,19,22)
InChIKeyMPXNJYAKUQIRRZ-UHFFFAOYSA-N
MW361.40 g/mol
LogP2.41
Rot. Bonds6

About [2-(cyclopentylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate

[2-(cyclopentylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate (PubChem CID 7837411) has the molecular formula C18H23N3O5 and a molecular weight of 361.40 g/mol. Its IUPAC name is [2-(cyclopentylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate.

Molecular Properties

Compound Name[2-(cyclopentylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
PubChem CID7837411
Molecular FormulaC18H23N3O5
Molecular Weight361.40 g/mol
Exact Mass361.16
IUPAC Name[2-(cyclopentylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
SMILESO=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCCC1)NC1CCCC1
InChIInChI=1S/C18H23N3O5/c22-17(19-13-5-1-2-6-13)12-26-18(23)15-11-14(21(24)25)7-8-16(15)20-9-3-4-10-20/h7-8,11,13H,1-6,9-10,12H2,(H,19,22)
InChIKeyMPXNJYAKUQIRRZ-UHFFFAOYSA-N
XLogP2.41
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7405585
(2-methoxy-2-oxoethyl) 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 16960719
N-cyclooctyl-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 56777624
[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7405608
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5-nitro-2-piperidin-1-ylbenzoate
CID 55321175
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7405545
[2-(cyclohexylamino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 4029710
(2-oxo-2-piperidin-1-ylethyl) 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7405704
[2-(4-fluoroanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7837390
(4-nitrophenyl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7837317
[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 8844025
[2-[[(2R)-5-methylhexan-2-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 8844147

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopentylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate?
The IUPAC name of [2-(cyclopentylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate (CID 7837411) is [2-(cyclopentylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate.
What is the SMILES notation for [2-(cyclopentylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate?
The canonical SMILES for [2-(cyclopentylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate is O=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCCC1)NC1CCCC1.
What is the InChIKey of [2-(cyclopentylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate?
The InChIKey is MPXNJYAKUQIRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5/c22-17(19-13-5-1-2-6-13)12-26-18(23)15-11-14(21(24)25)7-8-16(15)20-9-3-4-10-20/h7-8,11,13H,1-6,9-10,12H2,(H,19,22).
What are the key properties of [2-(cyclopentylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate?
[2-(cyclopentylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate has a molecular weight of 361.40 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopentylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate is sourced from PubChem (CID 7837411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).