tert-butyl (1S)-7-(4-methoxybenzoyl)-6-thia-2-azabicyclo[3.2.0]heptane-2-carboxylate

C18H23NO4S — CID 142507270

IUPACtert-butyl (1S)-7-(4-methoxybenzoyl)-6-thia-2-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCOc1ccc(C(=O)C2SC3CCN(C(=O)OC(C)(C)C)[C@@H]32)cc1
InChIInChI=1S/C18H23NO4S/c1-18(2,3)23-17(21)19-10-9-13-14(19)16(24-13)15(20)11-5-7-12(22-4)8-6-11/h5-8,13-14,16H,9-10H2,1-4H3/t13?,14-,16?/m0/s1
InChIKeyCEZURGFGORIAEF-BBBYJDLNSA-N
MW349.45 g/mol
LogP3.37
Rot. Bonds3

About tert-butyl (1S)-7-(4-methoxybenzoyl)-6-thia-2-azabicyclo[3.2.0]heptane-2-carboxylate

tert-butyl (1S)-7-(4-methoxybenzoyl)-6-thia-2-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 142507270) has the molecular formula C18H23NO4S and a molecular weight of 349.45 g/mol. Its IUPAC name is tert-butyl (1S)-7-(4-methoxybenzoyl)-6-thia-2-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S)-7-(4-methoxybenzoyl)-6-thia-2-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID142507270
Molecular FormulaC18H23NO4S
Molecular Weight349.45 g/mol
Exact Mass349.13
IUPAC Nametert-butyl (1S)-7-(4-methoxybenzoyl)-6-thia-2-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCOc1ccc(C(=O)C2SC3CCN(C(=O)OC(C)(C)C)[C@@H]32)cc1
InChIInChI=1S/C18H23NO4S/c1-18(2,3)23-17(21)19-10-9-13-14(19)16(24-13)15(20)11-5-7-12(22-4)8-6-11/h5-8,13-14,16H,9-10H2,1-4H3/t13?,14-,16?/m0/s1
InChIKeyCEZURGFGORIAEF-BBBYJDLNSA-N
XLogP3.37
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (1S)-7-(4-methoxybenzoyl)-6-thia-2-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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Related Compounds

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CID 139296234
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CID 103724026
tert-butyl (2S)-2-benzoylazetidine-1-carboxylate
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tert-butyl 2-(4-methoxyanilino)pyrrolidine-1-carboxylate
CID 69191573
tert-butyl 2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 2876068
tert-butyl (2R)-2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 797689
tert-butyl (2R)-2-(3-chloro-5-methoxybenzoyl)azetidine-1-carboxylate
CID 155220695
tert-butyl (1R,5R,6S)-6-phenyl-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 178086462
tert-butyl 4-[(Z)-2-(4-methoxyphenyl)ethenyl]piperidine-1-carboxylate
CID 134385626
tert-butyl (3R,3aS,7aS)-3-(4-methoxyphenyl)-1-phenyl-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-4-carboxylate
CID 110090483
tert-butyl 2-(N-acetyl-4-methoxyanilino)-4-methylpiperidine-1-carboxylate
CID 175193095
tert-butyl 2-(4-methoxyphenyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 163836171

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S)-7-(4-methoxybenzoyl)-6-thia-2-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1S)-7-(4-methoxybenzoyl)-6-thia-2-azabicyclo[3.2.0]heptane-2-carboxylate (CID 142507270) is tert-butyl (1S)-7-(4-methoxybenzoyl)-6-thia-2-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1S)-7-(4-methoxybenzoyl)-6-thia-2-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1S)-7-(4-methoxybenzoyl)-6-thia-2-azabicyclo[3.2.0]heptane-2-carboxylate is COc1ccc(C(=O)C2SC3CCN(C(=O)OC(C)(C)C)[C@@H]32)cc1.
What is the InChIKey of tert-butyl (1S)-7-(4-methoxybenzoyl)-6-thia-2-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is CEZURGFGORIAEF-BBBYJDLNSA-N. The full InChI is InChI=1S/C18H23NO4S/c1-18(2,3)23-17(21)19-10-9-13-14(19)16(24-13)15(20)11-5-7-12(22-4)8-6-11/h5-8,13-14,16H,9-10H2,1-4H3/t13?,14-,16?/m0/s1.
What are the key properties of tert-butyl (1S)-7-(4-methoxybenzoyl)-6-thia-2-azabicyclo[3.2.0]heptane-2-carboxylate?
tert-butyl (1S)-7-(4-methoxybenzoyl)-6-thia-2-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 349.45 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S)-7-(4-methoxybenzoyl)-6-thia-2-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 142507270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).