propan-2-yloxycarbonyl 2-(phenylmethoxycarbonylamino)acetate

C14H17NO6 — CID 126732743

IUPACpropan-2-yloxycarbonyl 2-(phenylmethoxycarbonylamino)acetate
SMILESCC(C)OC(=O)OC(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C14H17NO6/c1-10(2)20-14(18)21-12(16)8-15-13(17)19-9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,15,17)
InChIKeyUEQLRKDQMJUUNS-UHFFFAOYSA-N
MW295.29 g/mol
LogP2.00
Rot. Bonds5

About propan-2-yloxycarbonyl 2-(phenylmethoxycarbonylamino)acetate

propan-2-yloxycarbonyl 2-(phenylmethoxycarbonylamino)acetate (PubChem CID 126732743) has the molecular formula C14H17NO6 and a molecular weight of 295.29 g/mol. Its IUPAC name is propan-2-yloxycarbonyl 2-(phenylmethoxycarbonylamino)acetate.

Molecular Properties

Compound Namepropan-2-yloxycarbonyl 2-(phenylmethoxycarbonylamino)acetate
PubChem CID126732743
Molecular FormulaC14H17NO6
Molecular Weight295.29 g/mol
Exact Mass295.11
IUPAC Namepropan-2-yloxycarbonyl 2-(phenylmethoxycarbonylamino)acetate
SMILESCC(C)OC(=O)OC(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C14H17NO6/c1-10(2)20-14(18)21-12(16)8-15-13(17)19-9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,15,17)
InChIKeyUEQLRKDQMJUUNS-UHFFFAOYSA-N
XLogP2.00
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yloxycarbonyl 2-(phenylmethoxycarbonylamino)acetate?
The IUPAC name of propan-2-yloxycarbonyl 2-(phenylmethoxycarbonylamino)acetate (CID 126732743) is propan-2-yloxycarbonyl 2-(phenylmethoxycarbonylamino)acetate.
What is the SMILES notation for propan-2-yloxycarbonyl 2-(phenylmethoxycarbonylamino)acetate?
The canonical SMILES for propan-2-yloxycarbonyl 2-(phenylmethoxycarbonylamino)acetate is CC(C)OC(=O)OC(=O)CNC(=O)OCc1ccccc1.
What is the InChIKey of propan-2-yloxycarbonyl 2-(phenylmethoxycarbonylamino)acetate?
The InChIKey is UEQLRKDQMJUUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO6/c1-10(2)20-14(18)21-12(16)8-15-13(17)19-9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,15,17).
What are the key properties of propan-2-yloxycarbonyl 2-(phenylmethoxycarbonylamino)acetate?
propan-2-yloxycarbonyl 2-(phenylmethoxycarbonylamino)acetate has a molecular weight of 295.29 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yloxycarbonyl 2-(phenylmethoxycarbonylamino)acetate is sourced from PubChem (CID 126732743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).