tert-butyl N-[(2R)-1-(5-chloro-3-methylthiophen-2-yl)-3-methoxypropan-2-yl]carbamate

C14H22ClNO3S — CID 162515415

IUPACtert-butyl N-[(2R)-1-(5-chloro-3-methylthiophen-2-yl)-3-methoxypropan-2-yl]carbamate
SMILESCOC[C@@H](Cc1sc(Cl)cc1C)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H22ClNO3S/c1-9-6-12(15)20-11(9)7-10(8-18-5)16-13(17)19-14(2,3)4/h6,10H,7-8H2,1-5H3,(H,16,17)/t10-/m1/s1
InChIKeyMSIBJAGFKAKDGO-SNVBAGLBSA-N
MW319.85 g/mol
LogP3.79
Rot. Bonds5

About tert-butyl N-[(2R)-1-(5-chloro-3-methylthiophen-2-yl)-3-methoxypropan-2-yl]carbamate

tert-butyl N-[(2R)-1-(5-chloro-3-methylthiophen-2-yl)-3-methoxypropan-2-yl]carbamate (PubChem CID 162515415) has the molecular formula C14H22ClNO3S and a molecular weight of 319.85 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-(5-chloro-3-methylthiophen-2-yl)-3-methoxypropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-(5-chloro-3-methylthiophen-2-yl)-3-methoxypropan-2-yl]carbamate
PubChem CID162515415
Molecular FormulaC14H22ClNO3S
Molecular Weight319.85 g/mol
Exact Mass319.10
IUPAC Nametert-butyl N-[(2R)-1-(5-chloro-3-methylthiophen-2-yl)-3-methoxypropan-2-yl]carbamate
SMILESCOC[C@@H](Cc1sc(Cl)cc1C)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H22ClNO3S/c1-9-6-12(15)20-11(9)7-10(8-18-5)16-13(17)19-14(2,3)4/h6,10H,7-8H2,1-5H3,(H,16,17)/t10-/m1/s1
InChIKeyMSIBJAGFKAKDGO-SNVBAGLBSA-N
XLogP3.79
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.85
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-(5-chloro-3-methylthiophen-2-yl)-3-methoxypropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-(5-chloro-3-methylthiophen-2-yl)-3-methoxypropan-2-yl]carbamate (CID 162515415) is tert-butyl N-[(2R)-1-(5-chloro-3-methylthiophen-2-yl)-3-methoxypropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-(5-chloro-3-methylthiophen-2-yl)-3-methoxypropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-(5-chloro-3-methylthiophen-2-yl)-3-methoxypropan-2-yl]carbamate is COC[C@@H](Cc1sc(Cl)cc1C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R)-1-(5-chloro-3-methylthiophen-2-yl)-3-methoxypropan-2-yl]carbamate?
The InChIKey is MSIBJAGFKAKDGO-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H22ClNO3S/c1-9-6-12(15)20-11(9)7-10(8-18-5)16-13(17)19-14(2,3)4/h6,10H,7-8H2,1-5H3,(H,16,17)/t10-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-(5-chloro-3-methylthiophen-2-yl)-3-methoxypropan-2-yl]carbamate?
tert-butyl N-[(2R)-1-(5-chloro-3-methylthiophen-2-yl)-3-methoxypropan-2-yl]carbamate has a molecular weight of 319.85 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-(5-chloro-3-methylthiophen-2-yl)-3-methoxypropan-2-yl]carbamate is sourced from PubChem (CID 162515415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).