propan-2-yl 3-[(3-nitrophenyl)carbamoylamino]propanoate

C13H17N3O5 — CID 51244401

IUPACpropan-2-yl 3-[(3-nitrophenyl)carbamoylamino]propanoate
SMILESCC(C)OC(=O)CCNC(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O5/c1-9(2)21-12(17)6-7-14-13(18)15-10-4-3-5-11(8-10)16(19)20/h3-5,8-9H,6-7H2,1-2H3,(H2,14,15,18)
InChIKeyZDSJHEFITXXEED-UHFFFAOYSA-N
MW295.30 g/mol
LogP2.06
Rot. Bonds6

About propan-2-yl 3-[(3-nitrophenyl)carbamoylamino]propanoate

propan-2-yl 3-[(3-nitrophenyl)carbamoylamino]propanoate (PubChem CID 51244401) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is propan-2-yl 3-[(3-nitrophenyl)carbamoylamino]propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[(3-nitrophenyl)carbamoylamino]propanoate
PubChem CID51244401
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Namepropan-2-yl 3-[(3-nitrophenyl)carbamoylamino]propanoate
SMILESCC(C)OC(=O)CCNC(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O5/c1-9(2)21-12(17)6-7-14-13(18)15-10-4-3-5-11(8-10)16(19)20/h3-5,8-9H,6-7H2,1-2H3,(H2,14,15,18)
InChIKeyZDSJHEFITXXEED-UHFFFAOYSA-N
XLogP2.06
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-(3-nitrophenyl)-3-(propan-2-ylamino)propanamide
CID 60716474
1-(3-hydroxypentyl)-3-(3-nitrophenyl)urea
CID 115701849
1-(3-nitrophenyl)-3-[2-(propylamino)ethyl]urea
CID 55100826
3-[(4-bromophenyl)carbamoylamino]-N-(3-nitrophenyl)propanamide
CID 55773716
1-[2-(dimethylamino)-3-methylbutyl]-3-(3-nitrophenyl)urea
CID 42939776
1-[3-(2-methoxyethoxy)propyl]-3-(3-nitrophenyl)urea
CID 24626919
1-[2-(4-methoxyphenoxy)ethyl]-3-(3-nitrophenyl)urea
CID 27734408
1-(2-azidoethyl)-3-(3-nitrophenyl)urea
CID 61343252
1-[(2R)-1-methoxypropan-2-yl]-3-(3-nitrophenyl)urea
CID 27870478
1-(3-nitrophenyl)-3-(3-sulfamoylpropyl)urea
CID 61131314
3-(methylamino)-N-(3-nitrophenyl)propanamide
CID 60716317
1-[2-(N-methylanilino)ethyl]-3-(3-nitrophenyl)urea
CID 27870936

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[(3-nitrophenyl)carbamoylamino]propanoate?
The IUPAC name of propan-2-yl 3-[(3-nitrophenyl)carbamoylamino]propanoate (CID 51244401) is propan-2-yl 3-[(3-nitrophenyl)carbamoylamino]propanoate.
What is the SMILES notation for propan-2-yl 3-[(3-nitrophenyl)carbamoylamino]propanoate?
The canonical SMILES for propan-2-yl 3-[(3-nitrophenyl)carbamoylamino]propanoate is CC(C)OC(=O)CCNC(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of propan-2-yl 3-[(3-nitrophenyl)carbamoylamino]propanoate?
The InChIKey is ZDSJHEFITXXEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-9(2)21-12(17)6-7-14-13(18)15-10-4-3-5-11(8-10)16(19)20/h3-5,8-9H,6-7H2,1-2H3,(H2,14,15,18).
What are the key properties of propan-2-yl 3-[(3-nitrophenyl)carbamoylamino]propanoate?
propan-2-yl 3-[(3-nitrophenyl)carbamoylamino]propanoate has a molecular weight of 295.30 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[(3-nitrophenyl)carbamoylamino]propanoate is sourced from PubChem (CID 51244401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).