tert-butyl (2R,4S)-2-[methoxy(methyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate;deuterioethane;(2R,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C26H49N3O8 — CID 159785005

IUPACtert-butyl (2R,4S)-2-[methoxy(methyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate;deuterioethane;(2R,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCON(C)C(=O)[C@H]1C[C@H](C)CN1C(=O)OC(C)(C)C.C[C@H]1C[C@H](C(=O)O)N(C(=O)OC(C)(C)C)C1.[2H]CC
InChIInChI=1S/C13H24N2O4.C11H19NO4.C2H6/c1-9-7-10(11(16)14(5)18-6)15(8-9)12(17)19-13(2,3)4;1-7-5-8(9(13)14)12(6-7)10(15)16-11(2,3)4;1-2/h9-10H,7-8H2,1-6H3;7-8H,5-6H2,1-4H3,(H,13,14);1-2H3/t9-,10+;7-,8+;/m00./s1/i;;1D
InChIKeyNHVLOXRYZMORPI-KIIFLYOKSA-N
MW532.70 g/mol
LogP4.39
Rot. Bonds3

About tert-butyl (2R,4S)-2-[methoxy(methyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate;deuterioethane;(2R,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

tert-butyl (2R,4S)-2-[methoxy(methyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate;deuterioethane;(2R,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 159785005) has the molecular formula C26H49N3O8 and a molecular weight of 532.70 g/mol. Its IUPAC name is tert-butyl (2R,4S)-2-[methoxy(methyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate;deuterioethane;(2R,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Nametert-butyl (2R,4S)-2-[methoxy(methyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate;deuterioethane;(2R,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID159785005
Molecular FormulaC26H49N3O8
Molecular Weight532.70 g/mol
Exact Mass532.36
IUPAC Nametert-butyl (2R,4S)-2-[methoxy(methyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate;deuterioethane;(2R,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCON(C)C(=O)[C@H]1C[C@H](C)CN1C(=O)OC(C)(C)C.C[C@H]1C[C@H](C(=O)O)N(C(=O)OC(C)(C)C)C1.[2H]CC
InChIInChI=1S/C13H24N2O4.C11H19NO4.C2H6/c1-9-7-10(11(16)14(5)18-6)15(8-9)12(17)19-13(2,3)4;1-7-5-8(9(13)14)12(6-7)10(15)16-11(2,3)4;1-2/h9-10H,7-8H2,1-6H3;7-8H,5-6H2,1-4H3,(H,13,14);1-2H3/t9-,10+;7-,8+;/m00./s1/i;;1D
InChIKeyNHVLOXRYZMORPI-KIIFLYOKSA-N
XLogP4.39
TPSA125.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.70
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 66848111
tert-butyl (4R)-4-methoxy-2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate
CID 126608604
tert-butyl 2-[methoxy(methyl)carbamoyl]-4-phenylpyrrolidine-1-carboxylate
CID 76822292
tert-butyl (4R)-2-acetyl-4-methylpyrrolidine-1-carboxylate
CID 134421285
(2R,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate
CID 26599271
3-[methoxy(methyl)carbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 90099642
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]aziridine-2-carboxylic acid
CID 53482071
(4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 58822358
sodium;hydride;(4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 173126664
ethane;(2S,4S)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 171535084
tert-butyl 2-[methoxy(methyl)carbamoyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 90869090
(2S)-1-tert-butoxycarbonylaziridine-2-carboxylic acid;lithium salt
CID 156758166

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-2-[methoxy(methyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate;deuterioethane;(2R,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of tert-butyl (2R,4S)-2-[methoxy(methyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate;deuterioethane;(2R,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 159785005) is tert-butyl (2R,4S)-2-[methoxy(methyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate;deuterioethane;(2R,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for tert-butyl (2R,4S)-2-[methoxy(methyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate;deuterioethane;(2R,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for tert-butyl (2R,4S)-2-[methoxy(methyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate;deuterioethane;(2R,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CON(C)C(=O)[C@H]1C[C@H](C)CN1C(=O)OC(C)(C)C.C[C@H]1C[C@H](C(=O)O)N(C(=O)OC(C)(C)C)C1.[2H]CC.
What is the InChIKey of tert-butyl (2R,4S)-2-[methoxy(methyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate;deuterioethane;(2R,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is NHVLOXRYZMORPI-KIIFLYOKSA-N. The full InChI is InChI=1S/C13H24N2O4.C11H19NO4.C2H6/c1-9-7-10(11(16)14(5)18-6)15(8-9)12(17)19-13(2,3)4;1-7-5-8(9(13)14)12(6-7)10(15)16-11(2,3)4;1-2/h9-10H,7-8H2,1-6H3;7-8H,5-6H2,1-4H3,(H,13,14);1-2H3/t9-,10+;7-,8+;/m00./s1/i;;1D.
What are the key properties of tert-butyl (2R,4S)-2-[methoxy(methyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate;deuterioethane;(2R,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
tert-butyl (2R,4S)-2-[methoxy(methyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate;deuterioethane;(2R,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 532.70 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4S)-2-[methoxy(methyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate;deuterioethane;(2R,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 159785005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).