tert-butyl 2-[(4-chlorophenyl)methylcarbamoylamino]oxyacetate

C14H19ClN2O4 — CID 86658800

IUPACtert-butyl 2-[(4-chlorophenyl)methylcarbamoylamino]oxyacetate
SMILESCC(C)(C)OC(=O)CONC(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C14H19ClN2O4/c1-14(2,3)21-12(18)9-20-17-13(19)16-8-10-4-6-11(15)7-5-10/h4-7H,8-9H2,1-3H3,(H2,16,17,19)
InChIKeyDTCZECNWAVYNGP-UHFFFAOYSA-N
MW314.77 g/mol
LogP2.41
Rot. Bonds5

About tert-butyl 2-[(4-chlorophenyl)methylcarbamoylamino]oxyacetate

tert-butyl 2-[(4-chlorophenyl)methylcarbamoylamino]oxyacetate (PubChem CID 86658800) has the molecular formula C14H19ClN2O4 and a molecular weight of 314.77 g/mol. Its IUPAC name is tert-butyl 2-[(4-chlorophenyl)methylcarbamoylamino]oxyacetate.

Molecular Properties

Compound Nametert-butyl 2-[(4-chlorophenyl)methylcarbamoylamino]oxyacetate
PubChem CID86658800
Molecular FormulaC14H19ClN2O4
Molecular Weight314.77 g/mol
Exact Mass314.10
IUPAC Nametert-butyl 2-[(4-chlorophenyl)methylcarbamoylamino]oxyacetate
SMILESCC(C)(C)OC(=O)CONC(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C14H19ClN2O4/c1-14(2,3)21-12(18)9-20-17-13(19)16-8-10-4-6-11(15)7-5-10/h4-7H,8-9H2,1-3H3,(H2,16,17,19)
InChIKeyDTCZECNWAVYNGP-UHFFFAOYSA-N
XLogP2.41
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[[4-(4-chlorophenyl)phenyl]methyl]carbamate
CID 52904827
tert-butyl 2-(ethylcarbamoylamino)oxyacetate
CID 86658798
tert-butyl N-[[4-[2-(4-chlorophenyl)acetyl]phenyl]methyl]carbamate
CID 53407073
1-amino-3-[(4-chlorophenyl)methyl]urea
CID 43163863
3-[(4-chlorophenyl)methylcarbamoylamino]-2,2-dimethylpropanamide
CID 56813966
2-[(4-methylphenyl)methylcarbamoylamino]oxyacetic acid
CID 53397506
tert-butyl N-[2-[2-(4-chlorophenyl)ethylcarbamoylamino]ethyl]carbamate
CID 108864604
tert-butyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoate
CID 164529549
1-[(4-chlorophenyl)methyl]-3-[2-(4-chlorophenyl)-2-methylpropyl]urea
CID 113213436
tert-butyl N-[2-[(4-chlorophenyl)methylamino]-2,3-dimethylbutyl]carbamate
CID 107252617
1-(4-tert-butylphenyl)-3-[(4-chlorophenyl)methyl]urea
CID 108884751
3-[(4-chlorophenyl)methylcarbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66173045

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-chlorophenyl)methylcarbamoylamino]oxyacetate?
The IUPAC name of tert-butyl 2-[(4-chlorophenyl)methylcarbamoylamino]oxyacetate (CID 86658800) is tert-butyl 2-[(4-chlorophenyl)methylcarbamoylamino]oxyacetate.
What is the SMILES notation for tert-butyl 2-[(4-chlorophenyl)methylcarbamoylamino]oxyacetate?
The canonical SMILES for tert-butyl 2-[(4-chlorophenyl)methylcarbamoylamino]oxyacetate is CC(C)(C)OC(=O)CONC(=O)NCc1ccc(Cl)cc1.
What is the InChIKey of tert-butyl 2-[(4-chlorophenyl)methylcarbamoylamino]oxyacetate?
The InChIKey is DTCZECNWAVYNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O4/c1-14(2,3)21-12(18)9-20-17-13(19)16-8-10-4-6-11(15)7-5-10/h4-7H,8-9H2,1-3H3,(H2,16,17,19).
What are the key properties of tert-butyl 2-[(4-chlorophenyl)methylcarbamoylamino]oxyacetate?
tert-butyl 2-[(4-chlorophenyl)methylcarbamoylamino]oxyacetate has a molecular weight of 314.77 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-chlorophenyl)methylcarbamoylamino]oxyacetate is sourced from PubChem (CID 86658800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).