tert-butyl N-methyl-N-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate

C19H28N2O3S — CID 130476222

IUPACtert-butyl N-methyl-N-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESCSc1ccccc1[C@H]1CCCN1C(=O)CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H28N2O3S/c1-19(2,3)24-18(23)20(4)13-17(22)21-12-8-10-15(21)14-9-6-7-11-16(14)25-5/h6-7,9,11,15H,8,10,12-13H2,1-5H3/t15-/m1/s1
InChIKeyOWZZXCOETXVBNV-OAHLLOKOSA-N
MW364.51 g/mol
LogP3.94
Rot. Bonds4

About tert-butyl N-methyl-N-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate

tert-butyl N-methyl-N-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 130476222) has the molecular formula C19H28N2O3S and a molecular weight of 364.51 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate
PubChem CID130476222
Molecular FormulaC19H28N2O3S
Molecular Weight364.51 g/mol
Exact Mass364.18
IUPAC Nametert-butyl N-methyl-N-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESCSc1ccccc1[C@H]1CCCN1C(=O)CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H28N2O3S/c1-19(2,3)24-18(23)20(4)13-17(22)21-12-8-10-15(21)14-9-6-7-11-16(14)25-5/h6-7,9,11,15H,8,10,12-13H2,1-5H3/t15-/m1/s1
InChIKeyOWZZXCOETXVBNV-OAHLLOKOSA-N
XLogP3.94
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.51
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-4-oxobutanoic acid
CID 130476198
2-amino-1-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 130476257
tert-butyl N-[2-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methylcarbamate
CID 86951366
tert-butyl (2S)-2-[2-(2-methylpropyl)phenyl]pyrrolidine-1-carboxylate
CID 164551544
tert-butyl 2-(2-methylphenyl)pyrrolidine-1-carboxylate;ethane
CID 144843357
2-(dimethylamino)-1-(2-pyridin-2-ylpyrrolidin-1-yl)ethanone
CID 73440457
tert-butyl 2-(2-propan-2-ylphenyl)pyrrolidine-1-carboxylate
CID 155600402
tert-butyl (2R)-2-(2-aminophenyl)pyrrolidine-1-carboxylate
CID 34178068
tert-butyl 2-(3-ethyl-2-methylphenyl)pyrrolidine-1-carboxylate
CID 143322624
tert-butyl 2-[2-(hydroxymethyl)phenyl]azepane-1-carboxylate
CID 170947825
3-[(3R)-3-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-N-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]propanamide
CID 131974849
(2S)-1-[2-[2-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetyl]pyrrolidine-2-carboxylic acid
CID 70069770

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 130476222) is tert-butyl N-methyl-N-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate is CSc1ccccc1[C@H]1CCCN1C(=O)CN(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is OWZZXCOETXVBNV-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H28N2O3S/c1-19(2,3)24-18(23)20(4)13-17(22)21-12-8-10-15(21)14-9-6-7-11-16(14)25-5/h6-7,9,11,15H,8,10,12-13H2,1-5H3/t15-/m1/s1.
What are the key properties of tert-butyl N-methyl-N-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate?
tert-butyl N-methyl-N-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 364.51 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 130476222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).