tert-butyl N-[2-(4-chlorophenyl)-3-oxopropyl]carbamate

C14H18ClNO3 — CID 19090869

IUPACtert-butyl N-[2-(4-chlorophenyl)-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(C=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H18ClNO3/c1-14(2,3)19-13(18)16-8-11(9-17)10-4-6-12(15)7-5-10/h4-7,9,11H,8H2,1-3H3,(H,16,18)
InChIKeyPJHMDLUBPXWKKW-UHFFFAOYSA-N
MW283.75 g/mol
LogP3.15
Rot. Bonds4

About tert-butyl N-[2-(4-chlorophenyl)-3-oxopropyl]carbamate

tert-butyl N-[2-(4-chlorophenyl)-3-oxopropyl]carbamate (PubChem CID 19090869) has the molecular formula C14H18ClNO3 and a molecular weight of 283.75 g/mol. Its IUPAC name is tert-butyl N-[2-(4-chlorophenyl)-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(4-chlorophenyl)-3-oxopropyl]carbamate
PubChem CID19090869
Molecular FormulaC14H18ClNO3
Molecular Weight283.75 g/mol
Exact Mass283.10
IUPAC Nametert-butyl N-[2-(4-chlorophenyl)-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(C=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H18ClNO3/c1-14(2,3)19-13(18)16-8-11(9-17)10-4-6-12(15)7-5-10/h4-7,9,11H,8H2,1-3H3,(H,16,18)
InChIKeyPJHMDLUBPXWKKW-UHFFFAOYSA-N
XLogP3.15
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.75
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-(4-methoxyphenyl)-3-oxopropyl]carbamate
CID 84730391
tert-butyl N-(2-naphthalen-2-yl-3-oxopropyl)carbamate
CID 87951534
tert-butyl N-[3-(4-chlorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170831537
tert-butyl N-[2-(chloromethylidene)-3-(4-chlorophenyl)butyl]carbamate
CID 173036156
tert-butyl N-[(1R,2R)-1-(4-chlorophenyl)-2-methyl-3-oxopropyl]carbamate
CID 102169131
tert-butyl N-[(3S)-3-(4-chlorophenyl)-3-methoxypropyl]carbamate
CID 153329637
ethyl 3-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 72970811
tert-butyl N-[(1S)-1-(4-chlorophenyl)ethyl]carbamate
CID 81353770
methyl 2-[1-(4-chlorophenyl)ethyl-methylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 114242230
tert-butyl N-[2-[[(4-chlorophenyl)-phenylmethyl]amino]-2-oxoethyl]carbamate
CID 59689146
tert-butyl N-(2-methyl-3-oxopropyl)carbamate
CID 19791000
tert-butyl N-[(1R,2R)-1-(4-chlorophenyl)-2-nitropropyl]carbamate
CID 46201420

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4-chlorophenyl)-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[2-(4-chlorophenyl)-3-oxopropyl]carbamate (CID 19090869) is tert-butyl N-[2-(4-chlorophenyl)-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(4-chlorophenyl)-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(4-chlorophenyl)-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCC(C=O)c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl N-[2-(4-chlorophenyl)-3-oxopropyl]carbamate?
The InChIKey is PJHMDLUBPXWKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3/c1-14(2,3)19-13(18)16-8-11(9-17)10-4-6-12(15)7-5-10/h4-7,9,11H,8H2,1-3H3,(H,16,18).
What are the key properties of tert-butyl N-[2-(4-chlorophenyl)-3-oxopropyl]carbamate?
tert-butyl N-[2-(4-chlorophenyl)-3-oxopropyl]carbamate has a molecular weight of 283.75 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(4-chlorophenyl)-3-oxopropyl]carbamate is sourced from PubChem (CID 19090869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).