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

C17H22N4O6 — CID 7753854

IUPAC[(2S)-1-(carbamoylamino)-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)NC(N)=O)cc2[N+](=O)[O-])C1
InChIInChI=1S/C17H22N4O6/c1-10-4-3-7-20(9-10)13-6-5-12(8-14(13)21(25)26)16(23)27-11(2)15(22)19-17(18)24/h5-6,8,10-11H,3-4,7,9H2,1-2H3,(H3,18,19,22,24)/t10-,11-/m0/s1
InChIKeyNULGDNYQHKBIAK-QWRGUYRKSA-N
MW378.39 g/mol
LogP1.57
Rot. Bonds5

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

[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate (PubChem CID 7753854) has the molecular formula C17H22N4O6 and a molecular weight of 378.39 g/mol. Its IUPAC name is [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate.

Molecular Properties

Compound Name[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
PubChem CID7753854
Molecular FormulaC17H22N4O6
Molecular Weight378.39 g/mol
Exact Mass378.15
IUPAC Name[(2S)-1-(carbamoylamino)-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)NC(N)=O)cc2[N+](=O)[O-])C1
InChIInChI=1S/C17H22N4O6/c1-10-4-3-7-20(9-10)13-6-5-12(8-14(13)21(25)26)16(23)27-11(2)15(22)19-17(18)24/h5-6,8,10-11H,3-4,7,9H2,1-2H3,(H3,18,19,22,24)/t10-,11-/m0/s1
InChIKeyNULGDNYQHKBIAK-QWRGUYRKSA-N
XLogP1.57
TPSA144.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 51.57
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'}

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

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Launch Full Analysis

Related Compounds

[1-(carbamoylamino)-1-oxopropan-2-yl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 4211439
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 8854499
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7753851
4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7831848
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 46619982
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 7376556
[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 5030164
[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
[2-(3-methylbutylamino)-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7376574
[2-(tert-butylamino)-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7998698
[(2R)-oxolan-2-yl]methyl 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 124838931

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate?
The IUPAC name of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate (CID 7753854) is [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate.
What is the SMILES notation for [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate?
The canonical SMILES for [(2S)-1-(carbamoylamino)-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)NC(N)=O)cc2[N+](=O)[O-])C1.
What is the InChIKey of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate?
The InChIKey is NULGDNYQHKBIAK-QWRGUYRKSA-N. The full InChI is InChI=1S/C17H22N4O6/c1-10-4-3-7-20(9-10)13-6-5-12(8-14(13)21(25)26)16(23)27-11(2)15(22)19-17(18)24/h5-6,8,10-11H,3-4,7,9H2,1-2H3,(H3,18,19,22,24)/t10-,11-/m0/s1.
What are the key properties of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate?
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate has a molecular weight of 378.39 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate is sourced from PubChem (CID 7753854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).