tert-butyl N-[(2S)-1-(5-chloro-3-methylthiophen-2-yl)propan-2-yl]-N-methylcarbamate

C14H22ClNO2S — CID 175186527

IUPACtert-butyl N-[(2S)-1-(5-chloro-3-methylthiophen-2-yl)propan-2-yl]-N-methylcarbamate
SMILESCc1cc(Cl)sc1C[C@H](C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C14H22ClNO2S/c1-9-7-12(15)19-11(9)8-10(2)16(6)13(17)18-14(3,4)5/h7,10H,8H2,1-6H3/t10-/m0/s1
InChIKeyWGDDPIXPGYHXGD-JTQLQIEISA-N
MW303.86 g/mol
LogP4.51
Rot. Bonds3

About tert-butyl N-[(2S)-1-(5-chloro-3-methylthiophen-2-yl)propan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-1-(5-chloro-3-methylthiophen-2-yl)propan-2-yl]-N-methylcarbamate (PubChem CID 175186527) has the molecular formula C14H22ClNO2S and a molecular weight of 303.86 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(5-chloro-3-methylthiophen-2-yl)propan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(5-chloro-3-methylthiophen-2-yl)propan-2-yl]-N-methylcarbamate
PubChem CID175186527
Molecular FormulaC14H22ClNO2S
Molecular Weight303.86 g/mol
Exact Mass303.11
IUPAC Nametert-butyl N-[(2S)-1-(5-chloro-3-methylthiophen-2-yl)propan-2-yl]-N-methylcarbamate
SMILESCc1cc(Cl)sc1C[C@H](C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C14H22ClNO2S/c1-9-7-12(15)19-11(9)8-10(2)16(6)13(17)18-14(3,4)5/h7,10H,8H2,1-6H3/t10-/m0/s1
InChIKeyWGDDPIXPGYHXGD-JTQLQIEISA-N
XLogP4.51
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.86
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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tert-butyl N-[(2S)-1-(5-chloro-3-cyclopropylthiophen-2-yl)propan-2-yl]carbamate
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tert-butyl N-[(2S)-1-(5-chloro-3-methylthiophen-2-yl)propan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(5-chloro-3-methylthiophen-2-yl)propan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(5-chloro-3-methylthiophen-2-yl)propan-2-yl]-N-methylcarbamate (CID 175186527) is tert-butyl N-[(2S)-1-(5-chloro-3-methylthiophen-2-yl)propan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(5-chloro-3-methylthiophen-2-yl)propan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(5-chloro-3-methylthiophen-2-yl)propan-2-yl]-N-methylcarbamate is Cc1cc(Cl)sc1C[C@H](C)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-(5-chloro-3-methylthiophen-2-yl)propan-2-yl]-N-methylcarbamate?
The InChIKey is WGDDPIXPGYHXGD-JTQLQIEISA-N. The full InChI is InChI=1S/C14H22ClNO2S/c1-9-7-12(15)19-11(9)8-10(2)16(6)13(17)18-14(3,4)5/h7,10H,8H2,1-6H3/t10-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(5-chloro-3-methylthiophen-2-yl)propan-2-yl]-N-methylcarbamate?
tert-butyl N-[(2S)-1-(5-chloro-3-methylthiophen-2-yl)propan-2-yl]-N-methylcarbamate has a molecular weight of 303.86 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(5-chloro-3-methylthiophen-2-yl)propan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 175186527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).