tert-butyl (2S,3R,4S)-3-(methoxyamino)-2-methyl-4-(phenylsulfanylmethyl)pyrrolidine-1-carboxylate

C18H28N2O3S — CID 101185311

IUPACtert-butyl (2S,3R,4S)-3-(methoxyamino)-2-methyl-4-(phenylsulfanylmethyl)pyrrolidine-1-carboxylate
SMILESCON[C@@H]1[C@@H](CSc2ccccc2)CN(C(=O)OC(C)(C)C)[C@H]1C
InChIInChI=1S/C18H28N2O3S/c1-13-16(19-22-5)14(12-24-15-9-7-6-8-10-15)11-20(13)17(21)23-18(2,3)4/h6-10,13-14,16,19H,11-12H2,1-5H3/t13-,14+,16-/m0/s1
InChIKeyXYPWBJLWBYUYON-LZWOXQAQSA-N
MW352.50 g/mol
LogP3.55
Rot. Bonds5

About tert-butyl (2S,3R,4S)-3-(methoxyamino)-2-methyl-4-(phenylsulfanylmethyl)pyrrolidine-1-carboxylate

tert-butyl (2S,3R,4S)-3-(methoxyamino)-2-methyl-4-(phenylsulfanylmethyl)pyrrolidine-1-carboxylate (PubChem CID 101185311) has the molecular formula C18H28N2O3S and a molecular weight of 352.50 g/mol. Its IUPAC name is tert-butyl (2S,3R,4S)-3-(methoxyamino)-2-methyl-4-(phenylsulfanylmethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R,4S)-3-(methoxyamino)-2-methyl-4-(phenylsulfanylmethyl)pyrrolidine-1-carboxylate
PubChem CID101185311
Molecular FormulaC18H28N2O3S
Molecular Weight352.50 g/mol
Exact Mass352.18
IUPAC Nametert-butyl (2S,3R,4S)-3-(methoxyamino)-2-methyl-4-(phenylsulfanylmethyl)pyrrolidine-1-carboxylate
SMILESCON[C@@H]1[C@@H](CSc2ccccc2)CN(C(=O)OC(C)(C)C)[C@H]1C
InChIInChI=1S/C18H28N2O3S/c1-13-16(19-22-5)14(12-24-15-9-7-6-8-10-15)11-20(13)17(21)23-18(2,3)4/h6-10,13-14,16,19H,11-12H2,1-5H3/t13-,14+,16-/m0/s1
InChIKeyXYPWBJLWBYUYON-LZWOXQAQSA-N
XLogP3.55
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-(phenylsulfanylmethyl)piperidine-1-carboxylate
CID 69343898
tert-butyl N-[(1S,2R)-2-(phenylsulfanylmethyl)cyclopentyl]carbamate
CID 11001308
1-O-tert-butyl 2-O-ethyl (2R)-4-phenylsulfanylpyrrolidine-1,2-dicarboxylate
CID 88936156
tert-butyl (2S,3R)-3-(hydroxymethyl)-2-methylazetidine-1-carboxylate
CID 140904862
tert-butyl (2S)-3-amino-2-methylazetidine-1-carboxylate
CID 135397248
tert-butyl (2R,3S)-2-hexyl-3-phenylazetidine-1-carboxylate
CID 11278560
tert-butyl 2-[(2-phenylsulfanylethylamino)methyl]pyrrolidine-1-carboxylate
CID 106638013
tert-butyl (3S)-3-[(1S)-1-hydroxy-3-phenylsulfanylpropyl]pyrrolidine-1-carboxylate
CID 66975114
tert-butyl (2S,3R)-3-hydroxy-2-methylazetidine-1-carboxylate
CID 99770590
tert-butyl (2S,3R)-3-ethoxy-2-methylazetidine-1-carboxylate
CID 178127390
tert-butyl (2S)-2-phenylaziridine-1-carboxylate
CID 11769967
tert-butyl (3R)-2,3-dimethylazetidine-1-carboxylate
CID 174284070

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R,4S)-3-(methoxyamino)-2-methyl-4-(phenylsulfanylmethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3R,4S)-3-(methoxyamino)-2-methyl-4-(phenylsulfanylmethyl)pyrrolidine-1-carboxylate (CID 101185311) is tert-butyl (2S,3R,4S)-3-(methoxyamino)-2-methyl-4-(phenylsulfanylmethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R,4S)-3-(methoxyamino)-2-methyl-4-(phenylsulfanylmethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3R,4S)-3-(methoxyamino)-2-methyl-4-(phenylsulfanylmethyl)pyrrolidine-1-carboxylate is CON[C@@H]1[C@@H](CSc2ccccc2)CN(C(=O)OC(C)(C)C)[C@H]1C.
What is the InChIKey of tert-butyl (2S,3R,4S)-3-(methoxyamino)-2-methyl-4-(phenylsulfanylmethyl)pyrrolidine-1-carboxylate?
The InChIKey is XYPWBJLWBYUYON-LZWOXQAQSA-N. The full InChI is InChI=1S/C18H28N2O3S/c1-13-16(19-22-5)14(12-24-15-9-7-6-8-10-15)11-20(13)17(21)23-18(2,3)4/h6-10,13-14,16,19H,11-12H2,1-5H3/t13-,14+,16-/m0/s1.
What are the key properties of tert-butyl (2S,3R,4S)-3-(methoxyamino)-2-methyl-4-(phenylsulfanylmethyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,3R,4S)-3-(methoxyamino)-2-methyl-4-(phenylsulfanylmethyl)pyrrolidine-1-carboxylate has a molecular weight of 352.50 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R,4S)-3-(methoxyamino)-2-methyl-4-(phenylsulfanylmethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 101185311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).