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

C18H28N2O2 — CID 91584347

IUPACtert-butyl N-methyl-N-[4-(5-methylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-3-yl]carbamate
SMILESCC1C=CC=C(C2CNCC2N(C)C(=O)OC(C)(C)C)C=C1
InChIInChI=1S/C18H28N2O2/c1-13-7-6-8-14(10-9-13)15-11-19-12-16(15)20(5)17(21)22-18(2,3)4/h6-10,13,15-16,19H,11-12H2,1-5H3
InChIKeyWQVLEGHCQCJNDW-UHFFFAOYSA-N
MW304.43 g/mol
LogP3.13
Rot. Bonds2

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

tert-butyl N-methyl-N-[4-(5-methylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-3-yl]carbamate (PubChem CID 91584347) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[4-(5-methylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[4-(5-methylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-3-yl]carbamate
PubChem CID91584347
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Nametert-butyl N-methyl-N-[4-(5-methylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-3-yl]carbamate
SMILESCC1C=CC=C(C2CNCC2N(C)C(=O)OC(C)(C)C)C=C1
InChIInChI=1S/C18H28N2O2/c1-13-7-6-8-14(10-9-13)15-11-19-12-16(15)20(5)17(21)22-18(2,3)4/h6-10,13,15-16,19H,11-12H2,1-5H3
InChIKeyWQVLEGHCQCJNDW-UHFFFAOYSA-N
XLogP3.13
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[4-(5-methylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[4-(5-methylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-3-yl]carbamate (CID 91584347) is tert-butyl N-methyl-N-[4-(5-methylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[4-(5-methylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[4-(5-methylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-3-yl]carbamate is CC1C=CC=C(C2CNCC2N(C)C(=O)OC(C)(C)C)C=C1.
What is the InChIKey of tert-butyl N-methyl-N-[4-(5-methylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-3-yl]carbamate?
The InChIKey is WQVLEGHCQCJNDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-13-7-6-8-14(10-9-13)15-11-19-12-16(15)20(5)17(21)22-18(2,3)4/h6-10,13,15-16,19H,11-12H2,1-5H3.
What are the key properties of tert-butyl N-methyl-N-[4-(5-methylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-3-yl]carbamate?
tert-butyl N-methyl-N-[4-(5-methylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-3-yl]carbamate has a molecular weight of 304.43 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[4-(5-methylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 91584347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).