[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate

C22H29N3O5 — CID 7379085

IUPAC[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate
SMILESC[C@H](OC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1)C(=O)NCCC1=CCCCC1
InChIInChI=1S/C22H29N3O5/c1-16(21(26)23-12-11-17-7-3-2-4-8-17)30-22(27)18-9-10-19(20(15-18)25(28)29)24-13-5-6-14-24/h7,9-10,15-16H,2-6,8,11-14H2,1H3,(H,23,26)/t16-/m0/s1
InChIKeyJJABPXLQUHFDAP-INIZCTEOSA-N
MW415.49 g/mol
LogP3.75
Rot. Bonds8

About [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate

[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate (PubChem CID 7379085) has the molecular formula C22H29N3O5 and a molecular weight of 415.49 g/mol. Its IUPAC name is [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate.

Molecular Properties

Compound Name[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate
PubChem CID7379085
Molecular FormulaC22H29N3O5
Molecular Weight415.49 g/mol
Exact Mass415.21
IUPAC Name[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate
SMILESC[C@H](OC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1)C(=O)NCCC1=CCCCC1
InChIInChI=1S/C22H29N3O5/c1-16(21(26)23-12-11-17-7-3-2-4-8-17)30-22(27)18-9-10-19(20(15-18)25(28)29)24-13-5-6-14-24/h7,9-10,15-16H,2-6,8,11-14H2,1H3,(H,23,26)/t16-/m0/s1
InChIKeyJJABPXLQUHFDAP-INIZCTEOSA-N
XLogP3.75
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 9045866
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7378871
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 46619982
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7939479
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7781990
[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
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-ethylbenzoate
CID 7364710
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-propan-2-ylbenzoate
CID 7671540
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-chlorobenzoate
CID 7484190
[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 7857852
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
CID 7744733

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate?
The IUPAC name of [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate (CID 7379085) is [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate.
What is the SMILES notation for [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate?
The canonical SMILES for [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate is C[C@H](OC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1)C(=O)NCCC1=CCCCC1.
What is the InChIKey of [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate?
The InChIKey is JJABPXLQUHFDAP-INIZCTEOSA-N. The full InChI is InChI=1S/C22H29N3O5/c1-16(21(26)23-12-11-17-7-3-2-4-8-17)30-22(27)18-9-10-19(20(15-18)25(28)29)24-13-5-6-14-24/h7,9-10,15-16H,2-6,8,11-14H2,1H3,(H,23,26)/t16-/m0/s1.
What are the key properties of [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate?
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate has a molecular weight of 415.49 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate is sourced from PubChem (CID 7379085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).