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

C14H18ClNO3 — CID 59029504

IUPACtert-butyl N-[3-(3-chlorophenyl)-2-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C14H18ClNO3/c1-14(2,3)19-13(18)16-9-12(17)8-10-5-4-6-11(15)7-10/h4-7H,8-9H2,1-3H3,(H,16,18)
InChIKeyYWKFFEMIJOPTLN-UHFFFAOYSA-N
MW283.75 g/mol
LogP2.98
Rot. Bonds4

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

tert-butyl N-[3-(3-chlorophenyl)-2-oxopropyl]carbamate (PubChem CID 59029504) has the molecular formula C14H18ClNO3 and a molecular weight of 283.75 g/mol. Its IUPAC name is tert-butyl N-[3-(3-chlorophenyl)-2-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(3-chlorophenyl)-2-oxopropyl]carbamate
PubChem CID59029504
Molecular FormulaC14H18ClNO3
Molecular Weight283.75 g/mol
Exact Mass283.10
IUPAC Nametert-butyl N-[3-(3-chlorophenyl)-2-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C14H18ClNO3/c1-14(2,3)19-13(18)16-9-12(17)8-10-5-4-6-11(15)7-10/h4-7H,8-9H2,1-3H3,(H,16,18)
InChIKeyYWKFFEMIJOPTLN-UHFFFAOYSA-N
XLogP2.98
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 ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[3-(3-methylphenyl)-2-oxopropyl]carbamate
CID 59029479
tert-butyl N-[3-[(3-chlorophenyl)methylamino]-3-oxopropyl]carbamate
CID 9209944
tert-butyl N-[2-[4-[3-(3-chlorophenyl)propanoylamino]anilino]-2-oxoethyl]carbamate
CID 108917038
(3-chlorophenyl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734116
tert-butyl N-[[3-(3-chloroanilino)phenyl]methyl]carbamate
CID 110452782
tert-butyl N-[2-[[N-[2-(3-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111358247
tert-butyl N-[3-[2-[[[2-(3-chlorophenyl)acetyl]amino]methyl]anilino]-3-oxopropyl]carbamate
CID 108921040
tert-butyl N-[3-(5-chloro-2-pyridinyl)-2-oxopropyl]carbamate
CID 159769614
tert-butyl N-[4-[(3-chlorophenyl)methyl-methylamino]-4-oxobutyl]carbamate
CID 51217490
tert-butyl 2-[(3-chlorophenyl)methylsulfanyl]acetate
CID 78973307
tert-butyl N-[4-[(3-chlorobenzoyl)amino]butyl]carbamate
CID 139824741
methyl N-[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl]carbamate
CID 112995851

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(3-chlorophenyl)-2-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-(3-chlorophenyl)-2-oxopropyl]carbamate (CID 59029504) is tert-butyl N-[3-(3-chlorophenyl)-2-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(3-chlorophenyl)-2-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(3-chlorophenyl)-2-oxopropyl]carbamate is CC(C)(C)OC(=O)NCC(=O)Cc1cccc(Cl)c1.
What is the InChIKey of tert-butyl N-[3-(3-chlorophenyl)-2-oxopropyl]carbamate?
The InChIKey is YWKFFEMIJOPTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3/c1-14(2,3)19-13(18)16-9-12(17)8-10-5-4-6-11(15)7-10/h4-7H,8-9H2,1-3H3,(H,16,18).
What are the key properties of tert-butyl N-[3-(3-chlorophenyl)-2-oxopropyl]carbamate?
tert-butyl N-[3-(3-chlorophenyl)-2-oxopropyl]carbamate has a molecular weight of 283.75 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(3-chlorophenyl)-2-oxopropyl]carbamate is sourced from PubChem (CID 59029504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).