tert-butyl (2S)-2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate;methane;N-methoxymethanamine;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;sulfane;hydrochloride

C25H55ClN4O9S2 — CID 167535841

IUPACtert-butyl (2S)-2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate;methane;N-methoxymethanamine;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;sulfane;hydrochloride
SMILESC.CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)O.CNOC.CON(C)C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C.Cl.S.S
InChIInChI=1S/C12H22N2O4.C10H17NO4.C2H7NO.CH4.ClH.2H2S/c1-12(2,3)18-11(16)14-8-6-7-9(14)10(15)13(4)17-5;1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13;1-3-4-2;;;;/h9H,6-8H2,1-5H3;7H,4-6H2,1-3H3,(H,12,13);3H,1-2H3;1H4;1H;2*1H2/t9-;7-;;;;;/m00...../s1
InChIKeyJDOWUTLWMOIVLR-SJBMQUERSA-N
MW655.32 g/mol
LogP3.93
Rot. Bonds4

About tert-butyl (2S)-2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate;methane;N-methoxymethanamine;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;sulfane;hydrochloride

tert-butyl (2S)-2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate;methane;N-methoxymethanamine;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;sulfane;hydrochloride (PubChem CID 167535841) has the molecular formula C25H55ClN4O9S2 and a molecular weight of 655.32 g/mol. Its IUPAC name is tert-butyl (2S)-2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate;methane;N-methoxymethanamine;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;sulfane;hydrochloride.

Molecular Properties

Compound Nametert-butyl (2S)-2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate;methane;N-methoxymethanamine;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;sulfane;hydrochloride
PubChem CID167535841
Molecular FormulaC25H55ClN4O9S2
Molecular Weight655.32 g/mol
Exact Mass654.31
IUPAC Nametert-butyl (2S)-2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate;methane;N-methoxymethanamine;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;sulfane;hydrochloride
SMILESC.CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)O.CNOC.CON(C)C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C.Cl.S.S
InChIInChI=1S/C12H22N2O4.C10H17NO4.C2H7NO.CH4.ClH.2H2S/c1-12(2,3)18-11(16)14-8-6-7-9(14)10(15)13(4)17-5;1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13;1-3-4-2;;;;/h9H,6-8H2,1-5H3;7H,4-6H2,1-3H3,(H,12,13);3H,1-2H3;1H4;1H;2*1H2/t9-;7-;;;;;/m00...../s1
InChIKeyJDOWUTLWMOIVLR-SJBMQUERSA-N
XLogP3.93
TPSA147.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.32
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R)-2-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate
CID 10635916
1-O-tert-butyl 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate;methane;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 144826606
magnesium;tert-butyl (2S)-2-acetylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate;carbanide;oxolane;sulfane;bromide
CID 167558005
1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;propane
CID 144591642
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 688617
(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 10537428
butane;ethane;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 145080394
(2S)-1-[(2R)-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 124604992
1-[(2-methylpropan-2-yl)oxycarbonyl]azepane-2-carboxylic acid
CID 3292084
1-O-tert-butyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane
CID 143353751
3-[methoxy(methyl)carbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 90099642
tert-butyl 3-[methoxy(methyl)carbamoyl]morpholine-4-carboxylate
CID 22309118

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate;methane;N-methoxymethanamine;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;sulfane;hydrochloride?
The IUPAC name of tert-butyl (2S)-2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate;methane;N-methoxymethanamine;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;sulfane;hydrochloride (CID 167535841) is tert-butyl (2S)-2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate;methane;N-methoxymethanamine;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;sulfane;hydrochloride.
What is the SMILES notation for tert-butyl (2S)-2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate;methane;N-methoxymethanamine;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;sulfane;hydrochloride?
The canonical SMILES for tert-butyl (2S)-2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate;methane;N-methoxymethanamine;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;sulfane;hydrochloride is C.CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)O.CNOC.CON(C)C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C.Cl.S.S.
What is the InChIKey of tert-butyl (2S)-2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate;methane;N-methoxymethanamine;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;sulfane;hydrochloride?
The InChIKey is JDOWUTLWMOIVLR-SJBMQUERSA-N. The full InChI is InChI=1S/C12H22N2O4.C10H17NO4.C2H7NO.CH4.ClH.2H2S/c1-12(2,3)18-11(16)14-8-6-7-9(14)10(15)13(4)17-5;1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13;1-3-4-2;;;;/h9H,6-8H2,1-5H3;7H,4-6H2,1-3H3,(H,12,13);3H,1-2H3;1H4;1H;2*1H2/t9-;7-;;;;;/m00...../s1.
What are the key properties of tert-butyl (2S)-2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate;methane;N-methoxymethanamine;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;sulfane;hydrochloride?
tert-butyl (2S)-2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate;methane;N-methoxymethanamine;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;sulfane;hydrochloride has a molecular weight of 655.32 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate;methane;N-methoxymethanamine;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;sulfane;hydrochloride is sourced from PubChem (CID 167535841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).