carbamoyl 2-carbamoyloxy-3-phenylpropanoate

C11H12N2O5 — CID 158081056

IUPACcarbamoyl 2-carbamoyloxy-3-phenylpropanoate
SMILESNC(=O)OC(=O)C(Cc1ccccc1)OC(N)=O
InChIInChI=1S/C11H12N2O5/c12-10(15)17-8(9(14)18-11(13)16)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H2,12,15)(H2,13,16)
InChIKeyFMYPDVCBSVLTQM-UHFFFAOYSA-N
MW252.23 g/mol
LogP0.31
Rot. Bonds4

About carbamoyl 2-carbamoyloxy-3-phenylpropanoate

carbamoyl 2-carbamoyloxy-3-phenylpropanoate (PubChem CID 158081056) has the molecular formula C11H12N2O5 and a molecular weight of 252.23 g/mol. Its IUPAC name is carbamoyl 2-carbamoyloxy-3-phenylpropanoate.

Molecular Properties

Compound Namecarbamoyl 2-carbamoyloxy-3-phenylpropanoate
PubChem CID158081056
Molecular FormulaC11H12N2O5
Molecular Weight252.23 g/mol
Exact Mass252.07
IUPAC Namecarbamoyl 2-carbamoyloxy-3-phenylpropanoate
SMILESNC(=O)OC(=O)C(Cc1ccccc1)OC(N)=O
InChIInChI=1S/C11H12N2O5/c12-10(15)17-8(9(14)18-11(13)16)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H2,12,15)(H2,13,16)
InChIKeyFMYPDVCBSVLTQM-UHFFFAOYSA-N
XLogP0.31
TPSA121.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[1-[methoxy(methyl)amino]-1-oxo-3-phenylpropan-2-yl] carbamate
CID 175073150
2-(1-carboxy-2-phenylethoxy)-3-phenylpropanoic acid
CID 142766053
[1-oxo-1-(1-oxo-1,4-thiazinan-4-yl)-3-phenylpropan-2-yl] carbamate
CID 175124615
(2S)-2-aminooxy-3-phenylpropanoic acid
CID 15582761
[(2S)-1-amino-1-oxo-3-phenylmethoxypropan-2-yl] carbamate
CID 174753474
[(2S)-1-(oxazinan-2-yl)-1-oxo-3-phenylpropan-2-yl] carbamate
CID 89428474
1,5-diphenylpent-4-en-2-yl carbamate
CID 175314051
(1-methoxy-1-oxo-3-phenylpropan-2-yl) 2-hydroxy-3-phenylpropanoate
CID 139962469
4-O-(1-acetyloxy-1-oxo-3-phenylpropan-2-yl) 1-O-ethyl (Z)-but-2-enedioate
CID 87707085
3-aminooxy-4-phenylbutan-2-one
CID 177137013
[(2S,4S,5S)-5-amino-4-hydroxy-1,6-diphenylhexan-2-yl] carbamate
CID 69257317
[1-(1-methoxy-1-oxo-3-phenylpropan-2-yl)oxy-1-oxo-3-phenylpropan-2-yl] 2-hydroxy-3-phenylpropanoate
CID 139962468

Frequently Asked Questions

What is the IUPAC name of carbamoyl 2-carbamoyloxy-3-phenylpropanoate?
The IUPAC name of carbamoyl 2-carbamoyloxy-3-phenylpropanoate (CID 158081056) is carbamoyl 2-carbamoyloxy-3-phenylpropanoate.
What is the SMILES notation for carbamoyl 2-carbamoyloxy-3-phenylpropanoate?
The canonical SMILES for carbamoyl 2-carbamoyloxy-3-phenylpropanoate is NC(=O)OC(=O)C(Cc1ccccc1)OC(N)=O.
What is the InChIKey of carbamoyl 2-carbamoyloxy-3-phenylpropanoate?
The InChIKey is FMYPDVCBSVLTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O5/c12-10(15)17-8(9(14)18-11(13)16)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H2,12,15)(H2,13,16).
What are the key properties of carbamoyl 2-carbamoyloxy-3-phenylpropanoate?
carbamoyl 2-carbamoyloxy-3-phenylpropanoate has a molecular weight of 252.23 g/mol, XLogP of 0.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl 2-carbamoyloxy-3-phenylpropanoate is sourced from PubChem (CID 158081056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).