tert-butyl N-[(1R,2S,3S,4S)-3-hydroxy-2-(4-methoxyphenyl)-1-oxothian-4-yl]carbamate

C17H25NO5S — CID 11142803

IUPACtert-butyl N-[(1R,2S,3S,4S)-3-hydroxy-2-(4-methoxyphenyl)-1-oxothian-4-yl]carbamate
SMILESCOc1ccc([C@H]2[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)CC[S@]2=O)cc1
InChIInChI=1S/C17H25NO5S/c1-17(2,3)23-16(20)18-13-9-10-24(21)15(14(13)19)11-5-7-12(22-4)8-6-11/h5-8,13-15,19H,9-10H2,1-4H3,(H,18,20)/t13-,14-,15-,24+/m0/s1
InChIKeyQKPRPXGWSKGNLQ-JEDCNJJTSA-N
MW355.46 g/mol
LogP2.14
Rot. Bonds3

About tert-butyl N-[(1R,2S,3S,4S)-3-hydroxy-2-(4-methoxyphenyl)-1-oxothian-4-yl]carbamate

tert-butyl N-[(1R,2S,3S,4S)-3-hydroxy-2-(4-methoxyphenyl)-1-oxothian-4-yl]carbamate (PubChem CID 11142803) has the molecular formula C17H25NO5S and a molecular weight of 355.46 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S,3S,4S)-3-hydroxy-2-(4-methoxyphenyl)-1-oxothian-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2S,3S,4S)-3-hydroxy-2-(4-methoxyphenyl)-1-oxothian-4-yl]carbamate
PubChem CID11142803
Molecular FormulaC17H25NO5S
Molecular Weight355.46 g/mol
Exact Mass355.15
IUPAC Nametert-butyl N-[(1R,2S,3S,4S)-3-hydroxy-2-(4-methoxyphenyl)-1-oxothian-4-yl]carbamate
SMILESCOc1ccc([C@H]2[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)CC[S@]2=O)cc1
InChIInChI=1S/C17H25NO5S/c1-17(2,3)23-16(20)18-13-9-10-24(21)15(14(13)19)11-5-7-12(22-4)8-6-11/h5-8,13-15,19H,9-10H2,1-4H3,(H,18,20)/t13-,14-,15-,24+/m0/s1
InChIKeyQKPRPXGWSKGNLQ-JEDCNJJTSA-N
XLogP2.14
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(1R,2S,3S,4S)-3-hydroxy-2-(4-methoxyphenyl)-1-oxothian-4-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(3S,4S)-4-(4-methoxyphenyl)pyrrolidin-3-yl]carbamate
CID 95240515
tert-butyl N-[(2S,3S)-3-(4-methoxyphenyl)-5-oxopyrrolidin-2-yl]carbamate
CID 135251327
tert-butyl N-[(3S,4S)-4-(4-methoxyphenyl)piperidin-3-yl]carbamate
CID 140853603
tert-butyl N-[(3S)-4-(4-methoxyphenyl)-6-oxopiperidin-3-yl]carbamate
CID 134361248
tert-butyl N-[1,3-bis(4-methoxyphenyl)-5-oxopyrrolidin-2-yl]carbamate
CID 175099449
tert-butyl N-[(1S,2R)-2-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]cyclobutyl]carbamate
CID 42611530
tert-butyl N-[(3S,4S,5S)-2-hydroxy-5-(4-methoxyphenyl)-4-methyloxolan-3-yl]carbamate
CID 10336313
tert-butyl N-[(1R,2R)-2-[(2-hydroxy-5-methoxyphenyl)methylamino]cyclohexyl]carbamate
CID 90273225
tert-butyl N-[3-[(4-methoxyphenyl)methylamino]cyclobutyl]carbamate
CID 103759298
tert-butyl N-[(1S,3R)-3-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]cyclopentyl]carbamate
CID 71064373
tert-butyl N-[(1R,2S)-2-(4-cyclopropylphenyl)cyclopropyl]carbamate
CID 86708265
tert-butyl N-[1-cyclopropyl-2-[(4-methoxyphenyl)methylamino]ethyl]carbamate
CID 103872184

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2S,3S,4S)-3-hydroxy-2-(4-methoxyphenyl)-1-oxothian-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2S,3S,4S)-3-hydroxy-2-(4-methoxyphenyl)-1-oxothian-4-yl]carbamate (CID 11142803) is tert-butyl N-[(1R,2S,3S,4S)-3-hydroxy-2-(4-methoxyphenyl)-1-oxothian-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2S,3S,4S)-3-hydroxy-2-(4-methoxyphenyl)-1-oxothian-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2S,3S,4S)-3-hydroxy-2-(4-methoxyphenyl)-1-oxothian-4-yl]carbamate is COc1ccc([C@H]2[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)CC[S@]2=O)cc1.
What is the InChIKey of tert-butyl N-[(1R,2S,3S,4S)-3-hydroxy-2-(4-methoxyphenyl)-1-oxothian-4-yl]carbamate?
The InChIKey is QKPRPXGWSKGNLQ-JEDCNJJTSA-N. The full InChI is InChI=1S/C17H25NO5S/c1-17(2,3)23-16(20)18-13-9-10-24(21)15(14(13)19)11-5-7-12(22-4)8-6-11/h5-8,13-15,19H,9-10H2,1-4H3,(H,18,20)/t13-,14-,15-,24+/m0/s1.
What are the key properties of tert-butyl N-[(1R,2S,3S,4S)-3-hydroxy-2-(4-methoxyphenyl)-1-oxothian-4-yl]carbamate?
tert-butyl N-[(1R,2S,3S,4S)-3-hydroxy-2-(4-methoxyphenyl)-1-oxothian-4-yl]carbamate has a molecular weight of 355.46 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2S,3S,4S)-3-hydroxy-2-(4-methoxyphenyl)-1-oxothian-4-yl]carbamate is sourced from PubChem (CID 11142803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).