tert-butyl (2S,5R)-2-cyclododecyl-5-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate

C24H44N2O4 — CID 138494316

IUPACtert-butyl (2S,5R)-2-cyclododecyl-5-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCON(C)C(=O)[C@H]1CC[C@@H](C2CCCCCCCCCCC2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C24H44N2O4/c1-24(2,3)30-23(28)26-20(17-18-21(26)22(27)25(4)29-5)19-15-13-11-9-7-6-8-10-12-14-16-19/h19-21H,6-18H2,1-5H3/t20-,21+/m0/s1
InChIKeyVDAXEOKAXWXCJM-LEWJYISDSA-N
MW424.63 g/mol
LogP5.70
Rot. Bonds3

About tert-butyl (2S,5R)-2-cyclododecyl-5-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S,5R)-2-cyclododecyl-5-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 138494316) has the molecular formula C24H44N2O4 and a molecular weight of 424.63 g/mol. Its IUPAC name is tert-butyl (2S,5R)-2-cyclododecyl-5-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5R)-2-cyclododecyl-5-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID138494316
Molecular FormulaC24H44N2O4
Molecular Weight424.63 g/mol
Exact Mass424.33
IUPAC Nametert-butyl (2S,5R)-2-cyclododecyl-5-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCON(C)C(=O)[C@H]1CC[C@@H](C2CCCCCCCCCCC2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C24H44N2O4/c1-24(2,3)30-23(28)26-20(17-18-21(26)22(27)25(4)29-5)19-15-13-11-9-7-6-8-10-12-14-16-19/h19-21H,6-18H2,1-5H3/t20-,21+/m0/s1
InChIKeyVDAXEOKAXWXCJM-LEWJYISDSA-N
XLogP5.70
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.63
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (1S,3S,5S)-3-[methoxy(methyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 176593932
(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 89467354
tert-butyl (2R)-2-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate
CID 10635916
tert-butyl 2-[methoxy(methyl)carbamoyl]-5-phenylpyrrolidine-1-carboxylate
CID 87452303
tert-butyl (3aS,7aS)-2-methoxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 53473102
tert-butyl (2S,5R)-2-(3,4-difluorophenyl)-5-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate
CID 138716386
2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.2.0]heptane-3-carboxylic acid
CID 123610046
tert-butyl (2S,5S)-2-(dimethylcarbamoyl)-5-methylpyrrolidine-1-carboxylate
CID 58007021
tert-butyl 3-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;ethane
CID 142129006
tert-butyl (3aS,8aR)-2-(hydroxymethyl)-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole-1-carboxylate
CID 59465235
1-O-tert-butyl 2-O-(chloromethyl) 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
CID 165439577
tert-butyl 2-cyclohexylpiperidine-1-carboxylate
CID 164666573

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R)-2-cyclododecyl-5-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5R)-2-cyclododecyl-5-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate (CID 138494316) is tert-butyl (2S,5R)-2-cyclododecyl-5-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5R)-2-cyclododecyl-5-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5R)-2-cyclododecyl-5-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate is CON(C)C(=O)[C@H]1CC[C@@H](C2CCCCCCCCCCC2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,5R)-2-cyclododecyl-5-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is VDAXEOKAXWXCJM-LEWJYISDSA-N. The full InChI is InChI=1S/C24H44N2O4/c1-24(2,3)30-23(28)26-20(17-18-21(26)22(27)25(4)29-5)19-15-13-11-9-7-6-8-10-12-14-16-19/h19-21H,6-18H2,1-5H3/t20-,21+/m0/s1.
What are the key properties of tert-butyl (2S,5R)-2-cyclododecyl-5-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,5R)-2-cyclododecyl-5-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 424.63 g/mol, XLogP of 5.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5R)-2-cyclododecyl-5-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 138494316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).