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

C15H22ClNO2S — CID 175189882

IUPACtert-butyl N-[(2S)-1-(5-chloro-3-cyclopropylthiophen-2-yl)propan-2-yl]carbamate
SMILESC[C@@H](Cc1sc(Cl)cc1C1CC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H22ClNO2S/c1-9(17-14(18)19-15(2,3)4)7-12-11(10-5-6-10)8-13(16)20-12/h8-10H,5-7H2,1-4H3,(H,17,18)/t9-/m0/s1
InChIKeyFLXOSGHPGFQWJD-VIFPVBQESA-N
MW315.87 g/mol
LogP4.73
Rot. Bonds4

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

tert-butyl N-[(2S)-1-(5-chloro-3-cyclopropylthiophen-2-yl)propan-2-yl]carbamate (PubChem CID 175189882) has the molecular formula C15H22ClNO2S and a molecular weight of 315.87 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(5-chloro-3-cyclopropylthiophen-2-yl)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(5-chloro-3-cyclopropylthiophen-2-yl)propan-2-yl]carbamate
PubChem CID175189882
Molecular FormulaC15H22ClNO2S
Molecular Weight315.87 g/mol
Exact Mass315.11
IUPAC Nametert-butyl N-[(2S)-1-(5-chloro-3-cyclopropylthiophen-2-yl)propan-2-yl]carbamate
SMILESC[C@@H](Cc1sc(Cl)cc1C1CC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H22ClNO2S/c1-9(17-14(18)19-15(2,3)4)7-12-11(10-5-6-10)8-13(16)20-12/h8-10H,5-7H2,1-4H3,(H,17,18)/t9-/m0/s1
InChIKeyFLXOSGHPGFQWJD-VIFPVBQESA-N
XLogP4.73
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.87
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Tert-butyl (2-(5-chlorothiophen-2-yl)octyl)carbamate
CID 171661736
methyl N-(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-5-yl)carbamate
CID 18929786
tert-butyl N-[1-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1H-inden-2-yl]carbamate
CID 23203035
tert-butyl N-[(1R,2S)-1-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1H-inden-2-yl]carbamate
CID 53669191
tert-butyl N-[2-[4-[(2-chlorophenyl)methyl]thiophen-2-yl]ethyl]carbamate
CID 57984188
tert-butyl N-[[5-[(2-chlorophenyl)methyl]thiophen-2-yl]methyl]carbamate
CID 57984943
tert-butyl N-[(1S,2R)-1-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1H-inden-2-yl]carbamate
CID 67651729
tert-butyl N-[2-[4-[(2-chlorophenyl)methyl]thiophen-2-yl]ethyl]carbamate;ethane
CID 143479300
tert-butyl N-[(2R)-1-(5-chloro-3-methylthiophen-2-yl)-3-methoxypropan-2-yl]carbamate
CID 162515415
tert-butyl N-[(1R,2S)-2-(2-methylthiophen-3-yl)cyclopropyl]carbamate
CID 172741403
tert-butyl N-[(2S)-1-(5-chloro-3-methylthiophen-2-yl)propan-2-yl]-N-methylcarbamate
CID 175186527
tert-butyl N-[(2S)-1-(5-chloro-3-methylthiophen-2-yl)propan-2-yl]carbamate
CID 175191733

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(5-chloro-3-cyclopropylthiophen-2-yl)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(5-chloro-3-cyclopropylthiophen-2-yl)propan-2-yl]carbamate (CID 175189882) is tert-butyl N-[(2S)-1-(5-chloro-3-cyclopropylthiophen-2-yl)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(5-chloro-3-cyclopropylthiophen-2-yl)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(5-chloro-3-cyclopropylthiophen-2-yl)propan-2-yl]carbamate is C[C@@H](Cc1sc(Cl)cc1C1CC1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-(5-chloro-3-cyclopropylthiophen-2-yl)propan-2-yl]carbamate?
The InChIKey is FLXOSGHPGFQWJD-VIFPVBQESA-N. The full InChI is InChI=1S/C15H22ClNO2S/c1-9(17-14(18)19-15(2,3)4)7-12-11(10-5-6-10)8-13(16)20-12/h8-10H,5-7H2,1-4H3,(H,17,18)/t9-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(5-chloro-3-cyclopropylthiophen-2-yl)propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(5-chloro-3-cyclopropylthiophen-2-yl)propan-2-yl]carbamate has a molecular weight of 315.87 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 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-cyclopropylthiophen-2-yl)propan-2-yl]carbamate is sourced from PubChem (CID 175189882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).