tert-butyl N-[2-[(5-chlorothiophen-2-yl)methyl]-2-(hydroxymethyl)-4-methylpentyl]carbamate

C17H28ClNO3S — CID 106507980

IUPACtert-butyl N-[2-[(5-chlorothiophen-2-yl)methyl]-2-(hydroxymethyl)-4-methylpentyl]carbamate
SMILESCC(C)CC(CO)(CNC(=O)OC(C)(C)C)Cc1ccc(Cl)s1
InChIInChI=1S/C17H28ClNO3S/c1-12(2)8-17(11-20,9-13-6-7-14(18)23-13)10-19-15(21)22-16(3,4)5/h6-7,12,20H,8-11H2,1-5H3,(H,19,21)
InChIKeyOGWWJRRIYPRKGF-UHFFFAOYSA-N
MW361.94 g/mol
LogP4.49
Rot. Bonds7

About tert-butyl N-[2-[(5-chlorothiophen-2-yl)methyl]-2-(hydroxymethyl)-4-methylpentyl]carbamate

tert-butyl N-[2-[(5-chlorothiophen-2-yl)methyl]-2-(hydroxymethyl)-4-methylpentyl]carbamate (PubChem CID 106507980) has the molecular formula C17H28ClNO3S and a molecular weight of 361.94 g/mol. Its IUPAC name is tert-butyl N-[2-[(5-chlorothiophen-2-yl)methyl]-2-(hydroxymethyl)-4-methylpentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(5-chlorothiophen-2-yl)methyl]-2-(hydroxymethyl)-4-methylpentyl]carbamate
PubChem CID106507980
Molecular FormulaC17H28ClNO3S
Molecular Weight361.94 g/mol
Exact Mass361.15
IUPAC Nametert-butyl N-[2-[(5-chlorothiophen-2-yl)methyl]-2-(hydroxymethyl)-4-methylpentyl]carbamate
SMILESCC(C)CC(CO)(CNC(=O)OC(C)(C)C)Cc1ccc(Cl)s1
InChIInChI=1S/C17H28ClNO3S/c1-12(2)8-17(11-20,9-13-6-7-14(18)23-13)10-19-15(21)22-16(3,4)5/h6-7,12,20H,8-11H2,1-5H3,(H,19,21)
InChIKeyOGWWJRRIYPRKGF-UHFFFAOYSA-N
XLogP4.49
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.94
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-[(5-bromothiophen-2-yl)methyl]-2-(hydroxymethyl)pentyl]carbamate
CID 106507452
tert-butyl N-[2-(hydroxymethyl)-5-methoxy-5-methyl-2-(2-methylpropyl)hexyl]carbamate
CID 106507987
tert-butyl N-[2-(hydroxymethyl)-2-(2-methylpropyl)heptyl]carbamate
CID 106507949
tert-butyl N-[2,2-bis(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 12986877
tert-butyl N-[3-[2-(5-chlorothiophen-2-yl)ethylamino]propyl]carbamate
CID 107094658
tert-butyl N-[2-(4-fluorophenyl)-2-(hydroxymethyl)-4-methylpentyl]carbamate
CID 106506024
tert-butyl N-[2-(hydroxymethyl)-4-methyl-2-(2-methylphenyl)pentyl]carbamate
CID 106507424
tert-butyl N-[2-[1-(5-chlorothiophen-2-yl)ethylamino]ethyl]carbamate
CID 115607022
3-(5-chlorothiophen-2-yl)-2,2-dimethylpropan-1-ol
CID 66025156
tert-butyl (5-chlorothiophen-2-yl)methyl carbonate
CID 175192164
tert-butyl N-[2-[1-(5-chlorothiophen-2-yl)ethylamino]-2-cyclopropylethyl]carbamate
CID 103785726
tert-butyl N-[2-(hydroxymethyl)-2-[(1-propan-2-ylpyrazol-3-yl)methyl]butyl]carbamate
CID 106508417

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(5-chlorothiophen-2-yl)methyl]-2-(hydroxymethyl)-4-methylpentyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(5-chlorothiophen-2-yl)methyl]-2-(hydroxymethyl)-4-methylpentyl]carbamate (CID 106507980) is tert-butyl N-[2-[(5-chlorothiophen-2-yl)methyl]-2-(hydroxymethyl)-4-methylpentyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(5-chlorothiophen-2-yl)methyl]-2-(hydroxymethyl)-4-methylpentyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(5-chlorothiophen-2-yl)methyl]-2-(hydroxymethyl)-4-methylpentyl]carbamate is CC(C)CC(CO)(CNC(=O)OC(C)(C)C)Cc1ccc(Cl)s1.
What is the InChIKey of tert-butyl N-[2-[(5-chlorothiophen-2-yl)methyl]-2-(hydroxymethyl)-4-methylpentyl]carbamate?
The InChIKey is OGWWJRRIYPRKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28ClNO3S/c1-12(2)8-17(11-20,9-13-6-7-14(18)23-13)10-19-15(21)22-16(3,4)5/h6-7,12,20H,8-11H2,1-5H3,(H,19,21).
What are the key properties of tert-butyl N-[2-[(5-chlorothiophen-2-yl)methyl]-2-(hydroxymethyl)-4-methylpentyl]carbamate?
tert-butyl N-[2-[(5-chlorothiophen-2-yl)methyl]-2-(hydroxymethyl)-4-methylpentyl]carbamate has a molecular weight of 361.94 g/mol, XLogP of 4.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(5-chlorothiophen-2-yl)methyl]-2-(hydroxymethyl)-4-methylpentyl]carbamate is sourced from PubChem (CID 106507980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).