[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate

C21H29N3O5 — CID 8854499

IUPAC[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
SMILESC[C@H]1CCCN(c2ccc(C(=O)O[C@@H](C)C(=O)NC3CCCC3)cc2[N+](=O)[O-])C1
InChIInChI=1S/C21H29N3O5/c1-14-6-5-11-23(13-14)18-10-9-16(12-19(18)24(27)28)21(26)29-15(2)20(25)22-17-7-3-4-8-17/h9-10,12,14-15,17H,3-8,11,13H2,1-2H3,(H,22,25)/t14-,15-/m0/s1
InChIKeyJISKYXNKVKAIGC-GJZGRUSLSA-N
MW403.48 g/mol
LogP3.44
Rot. Bonds6

About [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate

[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate (PubChem CID 8854499) has the molecular formula C21H29N3O5 and a molecular weight of 403.48 g/mol. Its IUPAC name is [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate.

Molecular Properties

Compound Name[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
PubChem CID8854499
Molecular FormulaC21H29N3O5
Molecular Weight403.48 g/mol
Exact Mass403.21
IUPAC Name[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
SMILESC[C@H]1CCCN(c2ccc(C(=O)O[C@@H](C)C(=O)NC3CCCC3)cc2[N+](=O)[O-])C1
InChIInChI=1S/C21H29N3O5/c1-14-6-5-11-23(13-14)18-10-9-16(12-19(18)24(27)28)21(26)29-15(2)20(25)22-17-7-3-4-8-17/h9-10,12,14-15,17H,3-8,11,13H2,1-2H3,(H,22,25)/t14-,15-/m0/s1
InChIKeyJISKYXNKVKAIGC-GJZGRUSLSA-N
XLogP3.44
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.44
H-Bond Donors ≤ 51
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'}

Analyze [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate with MolForge

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Related Compounds

[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 7376556
[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-(carbamoylamino)-1-oxopropan-2-yl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7753854
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7378527
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7753851
[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 5030164
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 8854262
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 46619982
4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7831848
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7649945
[1-(carbamoylamino)-1-oxopropan-2-yl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 4211439

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate?
The IUPAC name of [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate (CID 8854499) is [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate.
What is the SMILES notation for [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate?
The canonical SMILES for [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate is C[C@H]1CCCN(c2ccc(C(=O)O[C@@H](C)C(=O)NC3CCCC3)cc2[N+](=O)[O-])C1.
What is the InChIKey of [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate?
The InChIKey is JISKYXNKVKAIGC-GJZGRUSLSA-N. The full InChI is InChI=1S/C21H29N3O5/c1-14-6-5-11-23(13-14)18-10-9-16(12-19(18)24(27)28)21(26)29-15(2)20(25)22-17-7-3-4-8-17/h9-10,12,14-15,17H,3-8,11,13H2,1-2H3,(H,22,25)/t14-,15-/m0/s1.
What are the key properties of [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate?
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate has a molecular weight of 403.48 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate is sourced from PubChem (CID 8854499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).