tert-butyl (4R)-2-[(cyclohexa-1,5-dien-1-ylmethylamino)methyl]-4-methylpyrrolidine-1-carboxylate

C18H30N2O2 — CID 143754531

IUPACtert-butyl (4R)-2-[(cyclohexa-1,5-dien-1-ylmethylamino)methyl]-4-methylpyrrolidine-1-carboxylate
SMILESC[C@@H]1CC(CNCC2=CCCC=C2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H30N2O2/c1-14-10-16(12-19-11-15-8-6-5-7-9-15)20(13-14)17(21)22-18(2,3)4/h6,8-9,14,16,19H,5,7,10-13H2,1-4H3/t14-,16?/m1/s1
InChIKeyZEYFTOXIVNVSIJ-IURRXHLWSA-N
MW306.45 g/mol
LogP3.50
Rot. Bonds4

About tert-butyl (4R)-2-[(cyclohexa-1,5-dien-1-ylmethylamino)methyl]-4-methylpyrrolidine-1-carboxylate

tert-butyl (4R)-2-[(cyclohexa-1,5-dien-1-ylmethylamino)methyl]-4-methylpyrrolidine-1-carboxylate (PubChem CID 143754531) has the molecular formula C18H30N2O2 and a molecular weight of 306.45 g/mol. Its IUPAC name is tert-butyl (4R)-2-[(cyclohexa-1,5-dien-1-ylmethylamino)methyl]-4-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-2-[(cyclohexa-1,5-dien-1-ylmethylamino)methyl]-4-methylpyrrolidine-1-carboxylate
PubChem CID143754531
Molecular FormulaC18H30N2O2
Molecular Weight306.45 g/mol
Exact Mass306.23
IUPAC Nametert-butyl (4R)-2-[(cyclohexa-1,5-dien-1-ylmethylamino)methyl]-4-methylpyrrolidine-1-carboxylate
SMILESC[C@@H]1CC(CNCC2=CCCC=C2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H30N2O2/c1-14-10-16(12-19-11-15-8-6-5-7-9-15)20(13-14)17(21)22-18(2,3)4/h6,8-9,14,16,19H,5,7,10-13H2,1-4H3/t14-,16?/m1/s1
InChIKeyZEYFTOXIVNVSIJ-IURRXHLWSA-N
XLogP3.50
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (4R)-2-[(cyclohexa-1,5-dien-1-ylmethylamino)methyl]-4-methylpyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2R)-2-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate
CID 130614753
tert-butyl 4-(cyclohexa-1,5-dien-1-ylmethyl)-2-methylpiperazine-1-carboxylate
CID 167512972
2-[(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
CID 142151746
tert-butyl 2-[(hydroxyamino)oxymethyl]-4-methylpyrrolidine-1-carboxylate
CID 156727113
tert-butyl 4-methyl-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 118404564
tert-butyl (2S,4R)-2-(aminooxymethyl)-4-methylpyrrolidine-1-carboxylate
CID 164852122
tert-butyl (2S,4R)-2-(acetyloxymethyl)-4-methylpyrrolidine-1-carboxylate
CID 147412354
tert-butyl (2S)-2-formyl-4-methylpyrrolidine-1-carboxylate
CID 86679299
tert-butyl (2S)-4-methyl-2-(phosphonooxymethyl)pyrrolidine-1-carboxylate
CID 122683371
tert-butyl 2-[(benzylamino)methyl]-4-hydroxypiperidine-1-carboxylate
CID 174824073
tert-butyl (2S,4R)-4-methyl-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 130998757
benzyl (2S,4S)-4-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate
CID 66600351

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-2-[(cyclohexa-1,5-dien-1-ylmethylamino)methyl]-4-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (4R)-2-[(cyclohexa-1,5-dien-1-ylmethylamino)methyl]-4-methylpyrrolidine-1-carboxylate (CID 143754531) is tert-butyl (4R)-2-[(cyclohexa-1,5-dien-1-ylmethylamino)methyl]-4-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4R)-2-[(cyclohexa-1,5-dien-1-ylmethylamino)methyl]-4-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (4R)-2-[(cyclohexa-1,5-dien-1-ylmethylamino)methyl]-4-methylpyrrolidine-1-carboxylate is C[C@@H]1CC(CNCC2=CCCC=C2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (4R)-2-[(cyclohexa-1,5-dien-1-ylmethylamino)methyl]-4-methylpyrrolidine-1-carboxylate?
The InChIKey is ZEYFTOXIVNVSIJ-IURRXHLWSA-N. The full InChI is InChI=1S/C18H30N2O2/c1-14-10-16(12-19-11-15-8-6-5-7-9-15)20(13-14)17(21)22-18(2,3)4/h6,8-9,14,16,19H,5,7,10-13H2,1-4H3/t14-,16?/m1/s1.
What are the key properties of tert-butyl (4R)-2-[(cyclohexa-1,5-dien-1-ylmethylamino)methyl]-4-methylpyrrolidine-1-carboxylate?
tert-butyl (4R)-2-[(cyclohexa-1,5-dien-1-ylmethylamino)methyl]-4-methylpyrrolidine-1-carboxylate has a molecular weight of 306.45 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-2-[(cyclohexa-1,5-dien-1-ylmethylamino)methyl]-4-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 143754531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).