tert-butyl N-[(2S)-1-(4-bromothiophen-2-yl)oxypropan-2-yl]-N-methylcarbamate

C13H20BrNO3S — CID 171534446

IUPACtert-butyl N-[(2S)-1-(4-bromothiophen-2-yl)oxypropan-2-yl]-N-methylcarbamate
SMILESC[C@@H](COc1cc(Br)cs1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H20BrNO3S/c1-9(7-17-11-6-10(14)8-19-11)15(5)12(16)18-13(2,3)4/h6,8-9H,7H2,1-5H3/t9-/m0/s1
InChIKeyDCXQSVDBXVEULJ-VIFPVBQESA-N
MW350.28 g/mol
LogP4.14
Rot. Bonds4

About tert-butyl N-[(2S)-1-(4-bromothiophen-2-yl)oxypropan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-1-(4-bromothiophen-2-yl)oxypropan-2-yl]-N-methylcarbamate (PubChem CID 171534446) has the molecular formula C13H20BrNO3S and a molecular weight of 350.28 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(4-bromothiophen-2-yl)oxypropan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(4-bromothiophen-2-yl)oxypropan-2-yl]-N-methylcarbamate
PubChem CID171534446
Molecular FormulaC13H20BrNO3S
Molecular Weight350.28 g/mol
Exact Mass349.03
IUPAC Nametert-butyl N-[(2S)-1-(4-bromothiophen-2-yl)oxypropan-2-yl]-N-methylcarbamate
SMILESC[C@@H](COc1cc(Br)cs1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H20BrNO3S/c1-9(7-17-11-6-10(14)8-19-11)15(5)12(16)18-13(2,3)4/h6,8-9H,7H2,1-5H3/t9-/m0/s1
InChIKeyDCXQSVDBXVEULJ-VIFPVBQESA-N
XLogP4.14
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.28
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(2S)-1-(4-bromothiophen-2-yl)oxypropan-2-yl]-N-methylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-methyl-N-[(2S)-pentan-2-yl]carbamate
CID 141142694
tert-butyl N-[(2R)-1-hydroxypropan-2-yl]-N-methylcarbamate
CID 131045912
tert-butyl N-[(2S)-1-(1-benzothiophen-5-yl)propan-2-yl]-N-methylcarbamate
CID 168763872
tert-butyl N-methyl-N-[4-[methyl(propan-2-yl)amino]pentan-2-yl]carbamate
CID 146561682
tert-butyl N-methyl-N-pentan-3-ylcarbamate
CID 63787817
tert-butyl N-[(2S)-1-cyanopropan-2-yl]-N-methylcarbamate
CID 52908331
tert-butyl N-(1-isocyanopropan-2-yl)-N-methylcarbamate
CID 82658144
(2S,4S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid
CID 10467743
2-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxypropanoic acid
CID 85313440
ethyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 139554815
tert-butyl N-[(2R)-3-(3-bromophenoxy)-2-hydroxypropyl]-N-methylcarbamate
CID 90426747
tert-butyl N-[5-(3-amino-4-methylphenyl)pent-4-en-2-yl]-N-methylcarbamate
CID 70125787

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(4-bromothiophen-2-yl)oxypropan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(4-bromothiophen-2-yl)oxypropan-2-yl]-N-methylcarbamate (CID 171534446) is tert-butyl N-[(2S)-1-(4-bromothiophen-2-yl)oxypropan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(4-bromothiophen-2-yl)oxypropan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(4-bromothiophen-2-yl)oxypropan-2-yl]-N-methylcarbamate is C[C@@H](COc1cc(Br)cs1)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-(4-bromothiophen-2-yl)oxypropan-2-yl]-N-methylcarbamate?
The InChIKey is DCXQSVDBXVEULJ-VIFPVBQESA-N. The full InChI is InChI=1S/C13H20BrNO3S/c1-9(7-17-11-6-10(14)8-19-11)15(5)12(16)18-13(2,3)4/h6,8-9H,7H2,1-5H3/t9-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(4-bromothiophen-2-yl)oxypropan-2-yl]-N-methylcarbamate?
tert-butyl N-[(2S)-1-(4-bromothiophen-2-yl)oxypropan-2-yl]-N-methylcarbamate has a molecular weight of 350.28 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(4-bromothiophen-2-yl)oxypropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 171534446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).