tert-butyl 3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]pyrrolidine-1-carboxylate

C17H25ClN2O2S — CID 107239349

IUPACtert-butyl 3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC2CCCc3sc(Cl)cc32)C1
InChIInChI=1S/C17H25ClN2O2S/c1-17(2,3)22-16(21)20-8-7-11(10-20)19-13-5-4-6-14-12(13)9-15(18)23-14/h9,11,13,19H,4-8,10H2,1-3H3
InChIKeyBSVZTDWVDJQPKI-UHFFFAOYSA-N
MW356.92 g/mol
LogP4.38
Rot. Bonds2

About tert-butyl 3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]pyrrolidine-1-carboxylate

tert-butyl 3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]pyrrolidine-1-carboxylate (PubChem CID 107239349) has the molecular formula C17H25ClN2O2S and a molecular weight of 356.92 g/mol. Its IUPAC name is tert-butyl 3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]pyrrolidine-1-carboxylate
PubChem CID107239349
Molecular FormulaC17H25ClN2O2S
Molecular Weight356.92 g/mol
Exact Mass356.13
IUPAC Nametert-butyl 3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC2CCCc3sc(Cl)cc32)C1
InChIInChI=1S/C17H25ClN2O2S/c1-17(2,3)22-16(21)20-8-7-11(10-20)19-13-5-4-6-14-12(13)9-15(18)23-14/h9,11,13,19H,4-8,10H2,1-3H3
InChIKeyBSVZTDWVDJQPKI-UHFFFAOYSA-N
XLogP4.38
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.92
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 104538100
tert-butyl (3R)-3-[[(8S)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]amino]pyrrolidine-1-carboxylate
CID 97258682
1-[4-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]piperidin-1-yl]-2-methylpropan-1-one
CID 81235603
1-[4-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]piperidin-1-yl]-2-methoxyethanone
CID 81234116
methyl 2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-2-methylpropanoate
CID 82690228
tert-butyl 3-(3,4,5-trichlorophenyl)pyrrolidine-1-carboxylate
CID 169498313
tert-butyl 3-[(5-chloro-2,3-dihydro-1H-inden-1-yl)amino]azetidine-1-carboxylate
CID 107241815
tert-butyl (3R)-3-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]amino]piperidine-1-carboxylate
CID 94014313
tert-butyl (3S)-3-(thian-4-ylamino)pyrrolidine-1-carboxylate
CID 86609366
tert-butyl 3-(5-chloro-2,4-difluorophenyl)pyrrolidine-1-carboxylate
CID 169498666
tert-butyl 3-[(3-methylcyclobutyl)amino]pyrrolidine-1-carboxylate
CID 115735709
tert-butyl 3-[[4-(2-fluorophenyl)cyclohexyl]amino]pyrrolidine-1-carboxylate
CID 21187676

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]pyrrolidine-1-carboxylate (CID 107239349) is tert-butyl 3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NC2CCCc3sc(Cl)cc32)C1.
What is the InChIKey of tert-butyl 3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]pyrrolidine-1-carboxylate?
The InChIKey is BSVZTDWVDJQPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O2S/c1-17(2,3)22-16(21)20-8-7-11(10-20)19-13-5-4-6-14-12(13)9-15(18)23-14/h9,11,13,19H,4-8,10H2,1-3H3.
What are the key properties of tert-butyl 3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]pyrrolidine-1-carboxylate?
tert-butyl 3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]pyrrolidine-1-carboxylate has a molecular weight of 356.92 g/mol, XLogP of 4.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 107239349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).