tert-butyl N-[1-acetyl-4-(5-methylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-3-yl]-N-methylcarbamate

C20H30N2O3 — CID 90728504

IUPACtert-butyl N-[1-acetyl-4-(5-methylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-3-yl]-N-methylcarbamate
SMILESCC(=O)N1CC(C2=CC=CC(C)C=C2)C(N(C)C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H30N2O3/c1-14-8-7-9-16(11-10-14)17-12-22(15(2)23)13-18(17)21(6)19(24)25-20(3,4)5/h7-11,14,17-18H,12-13H2,1-6H3
InChIKeyMBPXCQOKNKXMHB-UHFFFAOYSA-N
MW346.47 g/mol
LogP3.39
Rot. Bonds2

About tert-butyl N-[1-acetyl-4-(5-methylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-3-yl]-N-methylcarbamate

tert-butyl N-[1-acetyl-4-(5-methylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 90728504) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is tert-butyl N-[1-acetyl-4-(5-methylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-acetyl-4-(5-methylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-3-yl]-N-methylcarbamate
PubChem CID90728504
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Nametert-butyl N-[1-acetyl-4-(5-methylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-3-yl]-N-methylcarbamate
SMILESCC(=O)N1CC(C2=CC=CC(C)C=C2)C(N(C)C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H30N2O3/c1-14-8-7-9-16(11-10-14)17-12-22(15(2)23)13-18(17)21(6)19(24)25-20(3,4)5/h7-11,14,17-18H,12-13H2,1-6H3
InChIKeyMBPXCQOKNKXMHB-UHFFFAOYSA-N
XLogP3.39
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[1-acetyl-4-(5-methylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-3-yl]-N-methylcarbamate with MolForge

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Related Compounds

tert-butyl N-[1-(2-cyclopent-2-en-1-ylacetyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 71862109
tert-butyl N-[4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-3-yl]-N-methylcarbamate
CID 90853551
Methyl-[[3-(5-methylcyclohepta-1,3,6-trien-1-yl)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]methyl]-methylidenephosphanium
CID 90861974
Propyl 3-cyclohexa-1,5-dien-1-yl-4-(dimethylamino)pyrrolidine-1-carboxylate
CID 91335155
tert-butyl N-methyl-N-[4-(5-methylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-3-yl]carbamate
CID 91584347
Tert-butyl 3-[(3,8,9-trimethyl-3,4-dihydro-2-benzazepin-2-yl)methyl]pyrrolidine-1-carboxylate
CID 123944704
tert-butyl (2S)-2-[[acetyl-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]amino]methyl]pyrrolidine-1-carboxylate;ethane
CID 141943960
tert-butyl (2S)-2-[[acetyl-[(Z,2E)-2-ethylidenepent-3-enyl]amino]methyl]pyrrolidine-1-carboxylate;ethane
CID 141943996
tert-butyl (2S)-2-[[acetyl-[(2E)-2-ethenylpenta-2,4-dienyl]amino]methyl]pyrrolidine-1-carboxylate;ethane
CID 141944049
tert-butyl 2-[[acetyl-[(2E,3Z)-2-prop-2-enylidenehexa-3,5-dienyl]amino]methyl]pyrrolidine-1-carboxylate;ethane
CID 141991120
tert-butyl (3S)-3-(4-methylcyclohexa-1,5-dien-1-yl)pyrrolidine-1-carboxylate
CID 142015053
tert-butyl 2-[[[(2E,4E,5Z)-4-ethylideneocta-2,5-dienyl]-methylamino]methyl]pyrrolidine-1-carboxylate;ethene
CID 142045085

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-acetyl-4-(5-methylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-3-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-acetyl-4-(5-methylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-3-yl]-N-methylcarbamate (CID 90728504) is tert-butyl N-[1-acetyl-4-(5-methylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-acetyl-4-(5-methylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-acetyl-4-(5-methylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-3-yl]-N-methylcarbamate is CC(=O)N1CC(C2=CC=CC(C)C=C2)C(N(C)C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[1-acetyl-4-(5-methylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-3-yl]-N-methylcarbamate?
The InChIKey is MBPXCQOKNKXMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-14-8-7-9-16(11-10-14)17-12-22(15(2)23)13-18(17)21(6)19(24)25-20(3,4)5/h7-11,14,17-18H,12-13H2,1-6H3.
What are the key properties of tert-butyl N-[1-acetyl-4-(5-methylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-3-yl]-N-methylcarbamate?
tert-butyl N-[1-acetyl-4-(5-methylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 346.47 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-acetyl-4-(5-methylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 90728504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).