tert-butyl N-[3-(4-chlorothiophen-3-yl)-3-oxopropyl]carbamate

C12H16ClNO3S — CID 165465774

IUPACtert-butyl N-[3-(4-chlorothiophen-3-yl)-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)c1cscc1Cl
InChIInChI=1S/C12H16ClNO3S/c1-12(2,3)17-11(16)14-5-4-10(15)8-6-18-7-9(8)13/h6-7H,4-5H2,1-3H3,(H,14,16)
InChIKeyAKMJDWLFTJEUBL-UHFFFAOYSA-N
MW289.78 g/mol
LogP3.50
Rot. Bonds4

About tert-butyl N-[3-(4-chlorothiophen-3-yl)-3-oxopropyl]carbamate

tert-butyl N-[3-(4-chlorothiophen-3-yl)-3-oxopropyl]carbamate (PubChem CID 165465774) has the molecular formula C12H16ClNO3S and a molecular weight of 289.78 g/mol. Its IUPAC name is tert-butyl N-[3-(4-chlorothiophen-3-yl)-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(4-chlorothiophen-3-yl)-3-oxopropyl]carbamate
PubChem CID165465774
Molecular FormulaC12H16ClNO3S
Molecular Weight289.78 g/mol
Exact Mass289.05
IUPAC Nametert-butyl N-[3-(4-chlorothiophen-3-yl)-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)c1cscc1Cl
InChIInChI=1S/C12H16ClNO3S/c1-12(2,3)17-11(16)14-5-4-10(15)8-6-18-7-9(8)13/h6-7H,4-5H2,1-3H3,(H,14,16)
InChIKeyAKMJDWLFTJEUBL-UHFFFAOYSA-N
XLogP3.50
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.78
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3-(2-methyl-1,3-thiazol-4-yl)-3-oxopropyl]carbamate
CID 165465018
tert-butyl N-(4-chloro-3-oxobutyl)carbamate
CID 104700691
(3-chlorophenyl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734116
tert-butyl N-[3-(4-amino-3,5-dichloroanilino)-3-oxopropyl]carbamate
CID 51266128
tert-butyl N-[2-[(4-chloro-1,3-thiazol-2-yl)amino]ethyl]carbamate
CID 114518206
tert-butyl N-[3-(furan-2-yl)-3-oxopropyl]carbamate
CID 165467897
tert-butyl N-(3-hydroxybut-3-enyl)carbamate
CID 45091853
3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;molecular hydrogen
CID 143124264
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11687095
tert-butyl N-(4-amino-3-oxobutyl)carbamate
CID 96619413
tert-butyl N-(3-hydroxypent-3-enyl)carbamate
CID 118047416
tert-butyl N-[3-oxo-3-(sulfanylamino)propyl]carbamate
CID 91112979

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4-chlorothiophen-3-yl)-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-(4-chlorothiophen-3-yl)-3-oxopropyl]carbamate (CID 165465774) is tert-butyl N-[3-(4-chlorothiophen-3-yl)-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(4-chlorothiophen-3-yl)-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(4-chlorothiophen-3-yl)-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)c1cscc1Cl.
What is the InChIKey of tert-butyl N-[3-(4-chlorothiophen-3-yl)-3-oxopropyl]carbamate?
The InChIKey is AKMJDWLFTJEUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3S/c1-12(2,3)17-11(16)14-5-4-10(15)8-6-18-7-9(8)13/h6-7H,4-5H2,1-3H3,(H,14,16).
What are the key properties of tert-butyl N-[3-(4-chlorothiophen-3-yl)-3-oxopropyl]carbamate?
tert-butyl N-[3-(4-chlorothiophen-3-yl)-3-oxopropyl]carbamate has a molecular weight of 289.78 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(4-chlorothiophen-3-yl)-3-oxopropyl]carbamate is sourced from PubChem (CID 165465774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).