tert-butyl N-methyl-N-[[(2S)-1-[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]pyrrolidin-2-yl]methyl]carbamate

C21H29N3O4S — CID 96517795

IUPACtert-butyl N-methyl-N-[[(2S)-1-[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]pyrrolidin-2-yl]methyl]carbamate
SMILESCN(C[C@@H]1CCCN1C(=O)C[C@H]1Sc2ccccc2NC1=O)C(=O)OC(C)(C)C
InChIInChI=1S/C21H29N3O4S/c1-21(2,3)28-20(27)23(4)13-14-8-7-11-24(14)18(25)12-17-19(26)22-15-9-5-6-10-16(15)29-17/h5-6,9-10,14,17H,7-8,11-13H2,1-4H3,(H,22,26)/t14-,17+/m0/s1
InChIKeyQNUMKCKNARZSMU-WMLDXEAASA-N
MW419.55 g/mol
LogP3.35
Rot. Bonds4

About tert-butyl N-methyl-N-[[(2S)-1-[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]pyrrolidin-2-yl]methyl]carbamate

tert-butyl N-methyl-N-[[(2S)-1-[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]pyrrolidin-2-yl]methyl]carbamate (PubChem CID 96517795) has the molecular formula C21H29N3O4S and a molecular weight of 419.55 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[[(2S)-1-[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]pyrrolidin-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[[(2S)-1-[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]pyrrolidin-2-yl]methyl]carbamate
PubChem CID96517795
Molecular FormulaC21H29N3O4S
Molecular Weight419.55 g/mol
Exact Mass419.19
IUPAC Nametert-butyl N-methyl-N-[[(2S)-1-[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]pyrrolidin-2-yl]methyl]carbamate
SMILESCN(C[C@@H]1CCCN1C(=O)C[C@H]1Sc2ccccc2NC1=O)C(=O)OC(C)(C)C
InChIInChI=1S/C21H29N3O4S/c1-21(2,3)28-20(27)23(4)13-14-8-7-11-24(14)18(25)12-17-19(26)22-15-9-5-6-10-16(15)29-17/h5-6,9-10,14,17H,7-8,11-13H2,1-4H3,(H,22,26)/t14-,17+/m0/s1
InChIKeyQNUMKCKNARZSMU-WMLDXEAASA-N
XLogP3.35
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-methyl-N-[[(2S)-1-[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]pyrrolidin-2-yl]methyl]carbamate with MolForge

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Related Compounds

2-[2-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 47800081
(2R)-2-[2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 40854624
2-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 4079849
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 26201665
N-methyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[(2-pyrrolidin-1-ylphenyl)methyl]acetamide
CID 40954509
2-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one
CID 119631477
2-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one;hydrochloride
CID 119631476
2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 51325809
tert-butyl N-[[(2R)-1-(cyclopent-3-ene-1-carbonyl)pyrrolidin-2-yl]methyl]-N-methylcarbamate
CID 96517782
ethyl 1-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]piperidine-4-carboxylate
CID 51162080
tert-butyl (2S)-2-[[methyl(phenylmethoxycarbonyl)amino]methyl]pyrrolidine-1-carboxylate
CID 168883355
tert-butyl N-[[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]methyl]-N-methylcarbamate
CID 77144003

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[[(2S)-1-[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]pyrrolidin-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[[(2S)-1-[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]pyrrolidin-2-yl]methyl]carbamate (CID 96517795) is tert-butyl N-methyl-N-[[(2S)-1-[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]pyrrolidin-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[[(2S)-1-[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]pyrrolidin-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[[(2S)-1-[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]pyrrolidin-2-yl]methyl]carbamate is CN(C[C@@H]1CCCN1C(=O)C[C@H]1Sc2ccccc2NC1=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-[[(2S)-1-[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]pyrrolidin-2-yl]methyl]carbamate?
The InChIKey is QNUMKCKNARZSMU-WMLDXEAASA-N. The full InChI is InChI=1S/C21H29N3O4S/c1-21(2,3)28-20(27)23(4)13-14-8-7-11-24(14)18(25)12-17-19(26)22-15-9-5-6-10-16(15)29-17/h5-6,9-10,14,17H,7-8,11-13H2,1-4H3,(H,22,26)/t14-,17+/m0/s1.
What are the key properties of tert-butyl N-methyl-N-[[(2S)-1-[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]pyrrolidin-2-yl]methyl]carbamate?
tert-butyl N-methyl-N-[[(2S)-1-[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]pyrrolidin-2-yl]methyl]carbamate has a molecular weight of 419.55 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[[(2S)-1-[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]pyrrolidin-2-yl]methyl]carbamate is sourced from PubChem (CID 96517795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).