phenylmethoxycarbonylaminomethyl 2-hydroxy-2-methylpropanoate

C13H17NO5 — CID 57154760

IUPACphenylmethoxycarbonylaminomethyl 2-hydroxy-2-methylpropanoate
SMILESCC(C)(O)C(=O)OCNC(=O)OCc1ccccc1
InChIInChI=1S/C13H17NO5/c1-13(2,17)11(15)19-9-14-12(16)18-8-10-6-4-3-5-7-10/h3-7,17H,8-9H2,1-2H3,(H,14,16)
InChIKeyBKBKXCQAKPQWEH-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.18
Rot. Bonds5

About phenylmethoxycarbonylaminomethyl 2-hydroxy-2-methylpropanoate

phenylmethoxycarbonylaminomethyl 2-hydroxy-2-methylpropanoate (PubChem CID 57154760) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is phenylmethoxycarbonylaminomethyl 2-hydroxy-2-methylpropanoate.

Molecular Properties

Compound Namephenylmethoxycarbonylaminomethyl 2-hydroxy-2-methylpropanoate
PubChem CID57154760
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Namephenylmethoxycarbonylaminomethyl 2-hydroxy-2-methylpropanoate
SMILESCC(C)(O)C(=O)OCNC(=O)OCc1ccccc1
InChIInChI=1S/C13H17NO5/c1-13(2,17)11(15)19-9-14-12(16)18-8-10-6-4-3-5-7-10/h3-7,17H,8-9H2,1-2H3,(H,14,16)
InChIKeyBKBKXCQAKPQWEH-UHFFFAOYSA-N
XLogP1.18
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze phenylmethoxycarbonylaminomethyl 2-hydroxy-2-methylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

phenylmethoxycarbonylaminomethyl carbonochloridate
CID 23599847
benzyl N-(2,2-dimethylpropyl)carbamate
CID 10846637
benzyl N-(2-ethyl-2-hydroxybutyl)carbamate
CID 65112360
methyl 2,2-dimethyl-3-(phenylmethoxycarbonylamino)propanoate
CID 15042555
benzyl N-(3-amino-2,2-dimethylpropyl)carbamate
CID 5001228
benzyl N-(phenylmethoxycarbonylaminomethyl)carbamate
CID 13001569
benzyl N-[2-(methylamino)ethyl]carbamate
CID 10822258
phenylmethoxycarbonylaminomethyl phosphate
CID 20975300
benzyl (2R)-2-[(2-methylpropan-2-yl)oxy]-3-(phenylmethoxycarbonylamino)propanoate
CID 153440550
benzyl N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)carbamate
CID 103835599
benzyl N-[2-(methylamino)-3-(phenylmethoxycarbonylamino)propyl]carbamate
CID 59366972
benzyl 2-amino-2-hydroxypropanoate
CID 67630480

Frequently Asked Questions

What is the IUPAC name of phenylmethoxycarbonylaminomethyl 2-hydroxy-2-methylpropanoate?
The IUPAC name of phenylmethoxycarbonylaminomethyl 2-hydroxy-2-methylpropanoate (CID 57154760) is phenylmethoxycarbonylaminomethyl 2-hydroxy-2-methylpropanoate.
What is the SMILES notation for phenylmethoxycarbonylaminomethyl 2-hydroxy-2-methylpropanoate?
The canonical SMILES for phenylmethoxycarbonylaminomethyl 2-hydroxy-2-methylpropanoate is CC(C)(O)C(=O)OCNC(=O)OCc1ccccc1.
What is the InChIKey of phenylmethoxycarbonylaminomethyl 2-hydroxy-2-methylpropanoate?
The InChIKey is BKBKXCQAKPQWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c1-13(2,17)11(15)19-9-14-12(16)18-8-10-6-4-3-5-7-10/h3-7,17H,8-9H2,1-2H3,(H,14,16).
What are the key properties of phenylmethoxycarbonylaminomethyl 2-hydroxy-2-methylpropanoate?
phenylmethoxycarbonylaminomethyl 2-hydroxy-2-methylpropanoate has a molecular weight of 267.28 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenylmethoxycarbonylaminomethyl 2-hydroxy-2-methylpropanoate is sourced from PubChem (CID 57154760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).