[4-(ethoxycarbonylamino)-2-propanoylphenyl] hydrogen carbonate

C13H15NO6 — CID 67937910

IUPAC[4-(ethoxycarbonylamino)-2-propanoylphenyl] hydrogen carbonate
SMILESCCOC(=O)Nc1ccc(OC(=O)O)c(C(=O)CC)c1
InChIInChI=1S/C13H15NO6/c1-3-10(15)9-7-8(14-12(16)19-4-2)5-6-11(9)20-13(17)18/h5-7H,3-4H2,1-2H3,(H,14,16)(H,17,18)
InChIKeySWTVWYJOJWFDOZ-UHFFFAOYSA-N
MW281.26 g/mol
LogP2.90
Rot. Bonds5

About [4-(ethoxycarbonylamino)-2-propanoylphenyl] hydrogen carbonate

[4-(ethoxycarbonylamino)-2-propanoylphenyl] hydrogen carbonate (PubChem CID 67937910) has the molecular formula C13H15NO6 and a molecular weight of 281.26 g/mol. Its IUPAC name is [4-(ethoxycarbonylamino)-2-propanoylphenyl] hydrogen carbonate.

Molecular Properties

Compound Name[4-(ethoxycarbonylamino)-2-propanoylphenyl] hydrogen carbonate
PubChem CID67937910
Molecular FormulaC13H15NO6
Molecular Weight281.26 g/mol
Exact Mass281.09
IUPAC Name[4-(ethoxycarbonylamino)-2-propanoylphenyl] hydrogen carbonate
SMILESCCOC(=O)Nc1ccc(OC(=O)O)c(C(=O)CC)c1
InChIInChI=1S/C13H15NO6/c1-3-10(15)9-7-8(14-12(16)19-4-2)5-6-11(9)20-13(17)18/h5-7H,3-4H2,1-2H3,(H,14,16)(H,17,18)
InChIKeySWTVWYJOJWFDOZ-UHFFFAOYSA-N
XLogP2.90
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[4-ethoxy-3-(hydroxymethyl)phenyl]carbamate
CID 54903026
ethyl N-[3-(ethoxycarbonylamino)phenyl]carbamate
CID 897252
[3-(ethoxycarbonylamino)phenyl]carbamic acid
CID 12763081
ethyl N-[4-methoxy-3-(methylamino)phenyl]carbamate
CID 163895586
N-[4-(2-methoxyethoxy)-3-propanoylphenyl]acetamide
CID 165355459
ethyl N-(4-formyl-3-methoxyphenyl)carbamate
CID 19765047
ethane;ethyl N-(4-methylphenyl)carbamate
CID 143199598
ethyl N-(4-fluoro-3-methoxyphenyl)carbamate
CID 114840894
5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propanoyloxybenzoic acid
CID 22341898
ethyl N-(3-chloro-4-propan-2-yloxyphenyl)carbamate
CID 60747816
ethyl N-(3-chloro-4-hydroxyphenyl)carbamate
CID 64787909
ethyl N-(6-hydroxynaphthalen-2-yl)carbamate
CID 68802648

Frequently Asked Questions

What is the IUPAC name of [4-(ethoxycarbonylamino)-2-propanoylphenyl] hydrogen carbonate?
The IUPAC name of [4-(ethoxycarbonylamino)-2-propanoylphenyl] hydrogen carbonate (CID 67937910) is [4-(ethoxycarbonylamino)-2-propanoylphenyl] hydrogen carbonate.
What is the SMILES notation for [4-(ethoxycarbonylamino)-2-propanoylphenyl] hydrogen carbonate?
The canonical SMILES for [4-(ethoxycarbonylamino)-2-propanoylphenyl] hydrogen carbonate is CCOC(=O)Nc1ccc(OC(=O)O)c(C(=O)CC)c1.
What is the InChIKey of [4-(ethoxycarbonylamino)-2-propanoylphenyl] hydrogen carbonate?
The InChIKey is SWTVWYJOJWFDOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO6/c1-3-10(15)9-7-8(14-12(16)19-4-2)5-6-11(9)20-13(17)18/h5-7H,3-4H2,1-2H3,(H,14,16)(H,17,18).
What are the key properties of [4-(ethoxycarbonylamino)-2-propanoylphenyl] hydrogen carbonate?
[4-(ethoxycarbonylamino)-2-propanoylphenyl] hydrogen carbonate has a molecular weight of 281.26 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(ethoxycarbonylamino)-2-propanoylphenyl] hydrogen carbonate is sourced from PubChem (CID 67937910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).