tert-butyl N-[4-(3,4-dichlorophenyl)-1-methoxybutan-2-yl]carbamate

C16H23Cl2NO3 — CID 123638035

IUPACtert-butyl N-[4-(3,4-dichlorophenyl)-1-methoxybutan-2-yl]carbamate
SMILESCOCC(CCc1ccc(Cl)c(Cl)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H23Cl2NO3/c1-16(2,3)22-15(20)19-12(10-21-4)7-5-11-6-8-13(17)14(18)9-11/h6,8-9,12H,5,7,10H2,1-4H3,(H,19,20)
InChIKeyMIPHNLULYMUGEG-UHFFFAOYSA-N
MW348.27 g/mol
LogP4.47
Rot. Bonds6

About tert-butyl N-[4-(3,4-dichlorophenyl)-1-methoxybutan-2-yl]carbamate

tert-butyl N-[4-(3,4-dichlorophenyl)-1-methoxybutan-2-yl]carbamate (PubChem CID 123638035) has the molecular formula C16H23Cl2NO3 and a molecular weight of 348.27 g/mol. Its IUPAC name is tert-butyl N-[4-(3,4-dichlorophenyl)-1-methoxybutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(3,4-dichlorophenyl)-1-methoxybutan-2-yl]carbamate
PubChem CID123638035
Molecular FormulaC16H23Cl2NO3
Molecular Weight348.27 g/mol
Exact Mass347.11
IUPAC Nametert-butyl N-[4-(3,4-dichlorophenyl)-1-methoxybutan-2-yl]carbamate
SMILESCOCC(CCc1ccc(Cl)c(Cl)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H23Cl2NO3/c1-16(2,3)22-15(20)19-12(10-21-4)7-5-11-6-8-13(17)14(18)9-11/h6,8-9,12H,5,7,10H2,1-4H3,(H,19,20)
InChIKeyMIPHNLULYMUGEG-UHFFFAOYSA-N
XLogP4.47
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.27
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(3,4-dichlorophenyl)-1-methoxybutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-(3,4-dichlorophenyl)-1-methoxybutan-2-yl]carbamate (CID 123638035) is tert-butyl N-[4-(3,4-dichlorophenyl)-1-methoxybutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(3,4-dichlorophenyl)-1-methoxybutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-(3,4-dichlorophenyl)-1-methoxybutan-2-yl]carbamate is COCC(CCc1ccc(Cl)c(Cl)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-(3,4-dichlorophenyl)-1-methoxybutan-2-yl]carbamate?
The InChIKey is MIPHNLULYMUGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23Cl2NO3/c1-16(2,3)22-15(20)19-12(10-21-4)7-5-11-6-8-13(17)14(18)9-11/h6,8-9,12H,5,7,10H2,1-4H3,(H,19,20).
What are the key properties of tert-butyl N-[4-(3,4-dichlorophenyl)-1-methoxybutan-2-yl]carbamate?
tert-butyl N-[4-(3,4-dichlorophenyl)-1-methoxybutan-2-yl]carbamate has a molecular weight of 348.27 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(3,4-dichlorophenyl)-1-methoxybutan-2-yl]carbamate is sourced from PubChem (CID 123638035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).