tert-butyl N-[2-[(5-bromothiophen-2-yl)methyl]-2-(hydroxymethyl)pentyl]carbamate

C16H26BrNO3S — CID 106507452

IUPACtert-butyl N-[2-[(5-bromothiophen-2-yl)methyl]-2-(hydroxymethyl)pentyl]carbamate
SMILESCCCC(CO)(CNC(=O)OC(C)(C)C)Cc1ccc(Br)s1
InChIInChI=1S/C16H26BrNO3S/c1-5-8-16(11-19,9-12-6-7-13(17)22-12)10-18-14(20)21-15(2,3)4/h6-7,19H,5,8-11H2,1-4H3,(H,18,20)
InChIKeyBPKCZPOVBWTLPQ-UHFFFAOYSA-N
MW392.36 g/mol
LogP4.36
Rot. Bonds7

About tert-butyl N-[2-[(5-bromothiophen-2-yl)methyl]-2-(hydroxymethyl)pentyl]carbamate

tert-butyl N-[2-[(5-bromothiophen-2-yl)methyl]-2-(hydroxymethyl)pentyl]carbamate (PubChem CID 106507452) has the molecular formula C16H26BrNO3S and a molecular weight of 392.36 g/mol. Its IUPAC name is tert-butyl N-[2-[(5-bromothiophen-2-yl)methyl]-2-(hydroxymethyl)pentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(5-bromothiophen-2-yl)methyl]-2-(hydroxymethyl)pentyl]carbamate
PubChem CID106507452
Molecular FormulaC16H26BrNO3S
Molecular Weight392.36 g/mol
Exact Mass391.08
IUPAC Nametert-butyl N-[2-[(5-bromothiophen-2-yl)methyl]-2-(hydroxymethyl)pentyl]carbamate
SMILESCCCC(CO)(CNC(=O)OC(C)(C)C)Cc1ccc(Br)s1
InChIInChI=1S/C16H26BrNO3S/c1-5-8-16(11-19,9-12-6-7-13(17)22-12)10-18-14(20)21-15(2,3)4/h6-7,19H,5,8-11H2,1-4H3,(H,18,20)
InChIKeyBPKCZPOVBWTLPQ-UHFFFAOYSA-N
XLogP4.36
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.36
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(aminomethyl)-2-[(5-bromothiophen-2-yl)methyl]pentan-1-ol
CID 106506348
tert-butyl N-[2-[(5-chlorothiophen-2-yl)methyl]-2-(hydroxymethyl)-4-methylpentyl]carbamate
CID 106507980
tert-butyl N-[2-(hydroxymethyl)-2-propyldecyl]carbamate
CID 106507449
tert-butyl N-[2,2-bis(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 12986877
tert-butyl N-[4-ethyl-2-(hydroxymethyl)-2-propylhexyl]carbamate
CID 106507447
tert-butyl N-[2-(hydroxymethyl)-5-methoxy-2-propylpentyl]carbamate
CID 106507473
tert-butyl N-[2-(2-ethylsulfanylethyl)-2-(hydroxymethyl)pentyl]carbamate
CID 106507524
tert-butyl N-[2-[[N-[(5-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111883485
tert-butyl N-[2-[(3,4-dimethylphenyl)methyl]-2-(hydroxymethyl)butyl]carbamate
CID 106508415
tert-butyl N-[4-[(5-bromothiophen-2-yl)methylamino]-4-oxobutyl]carbamate
CID 55590483
tert-butyl N-[5-ethylsulfanyl-2-(hydroxymethyl)-2-propylpentyl]carbamate
CID 106507472
tert-butyl N-[2-(hydroxymethyl)-2-[(5-methyloxolan-2-yl)methyl]pentyl]carbamate
CID 106507460

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(5-bromothiophen-2-yl)methyl]-2-(hydroxymethyl)pentyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(5-bromothiophen-2-yl)methyl]-2-(hydroxymethyl)pentyl]carbamate (CID 106507452) is tert-butyl N-[2-[(5-bromothiophen-2-yl)methyl]-2-(hydroxymethyl)pentyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(5-bromothiophen-2-yl)methyl]-2-(hydroxymethyl)pentyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(5-bromothiophen-2-yl)methyl]-2-(hydroxymethyl)pentyl]carbamate is CCCC(CO)(CNC(=O)OC(C)(C)C)Cc1ccc(Br)s1.
What is the InChIKey of tert-butyl N-[2-[(5-bromothiophen-2-yl)methyl]-2-(hydroxymethyl)pentyl]carbamate?
The InChIKey is BPKCZPOVBWTLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrNO3S/c1-5-8-16(11-19,9-12-6-7-13(17)22-12)10-18-14(20)21-15(2,3)4/h6-7,19H,5,8-11H2,1-4H3,(H,18,20).
What are the key properties of tert-butyl N-[2-[(5-bromothiophen-2-yl)methyl]-2-(hydroxymethyl)pentyl]carbamate?
tert-butyl N-[2-[(5-bromothiophen-2-yl)methyl]-2-(hydroxymethyl)pentyl]carbamate has a molecular weight of 392.36 g/mol, XLogP of 4.36, 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-bromothiophen-2-yl)methyl]-2-(hydroxymethyl)pentyl]carbamate is sourced from PubChem (CID 106507452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).