tert-butyl N-[2-[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]cyclohexa-1,5-dien-1-yl]ethyl]carbamate

C20H35N3O2 — CID 70920212

IUPACtert-butyl N-[2-[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]cyclohexa-1,5-dien-1-yl]ethyl]carbamate
SMILESCN(C)C1CCN(CC2C=CC(CCNC(=O)OC(C)(C)C)=CC2)C1
InChIInChI=1S/C20H35N3O2/c1-20(2,3)25-19(24)21-12-10-16-6-8-17(9-7-16)14-23-13-11-18(15-23)22(4)5/h6-8,17-18H,9-15H2,1-5H3,(H,21,24)
InChIKeyVQKACDMFJWPSSG-UHFFFAOYSA-N
MW349.52 g/mol
LogP3.04
Rot. Bonds6

About tert-butyl N-[2-[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]cyclohexa-1,5-dien-1-yl]ethyl]carbamate

tert-butyl N-[2-[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]cyclohexa-1,5-dien-1-yl]ethyl]carbamate (PubChem CID 70920212) has the molecular formula C20H35N3O2 and a molecular weight of 349.52 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]cyclohexa-1,5-dien-1-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]cyclohexa-1,5-dien-1-yl]ethyl]carbamate
PubChem CID70920212
Molecular FormulaC20H35N3O2
Molecular Weight349.52 g/mol
Exact Mass349.27
IUPAC Nametert-butyl N-[2-[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]cyclohexa-1,5-dien-1-yl]ethyl]carbamate
SMILESCN(C)C1CCN(CC2C=CC(CCNC(=O)OC(C)(C)C)=CC2)C1
InChIInChI=1S/C20H35N3O2/c1-20(2,3)25-19(24)21-12-10-16-6-8-17(9-7-16)14-23-13-11-18(15-23)22(4)5/h6-8,17-18H,9-15H2,1-5H3,(H,21,24)
InChIKeyVQKACDMFJWPSSG-UHFFFAOYSA-N
XLogP3.04
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.52
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]cyclohexa-1,5-dien-1-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]cyclohexa-1,5-dien-1-yl]ethyl]carbamate (CID 70920212) is tert-butyl N-[2-[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]cyclohexa-1,5-dien-1-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]cyclohexa-1,5-dien-1-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]cyclohexa-1,5-dien-1-yl]ethyl]carbamate is CN(C)C1CCN(CC2C=CC(CCNC(=O)OC(C)(C)C)=CC2)C1.
What is the InChIKey of tert-butyl N-[2-[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]cyclohexa-1,5-dien-1-yl]ethyl]carbamate?
The InChIKey is VQKACDMFJWPSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O2/c1-20(2,3)25-19(24)21-12-10-16-6-8-17(9-7-16)14-23-13-11-18(15-23)22(4)5/h6-8,17-18H,9-15H2,1-5H3,(H,21,24).
What are the key properties of tert-butyl N-[2-[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]cyclohexa-1,5-dien-1-yl]ethyl]carbamate?
tert-butyl N-[2-[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]cyclohexa-1,5-dien-1-yl]ethyl]carbamate has a molecular weight of 349.52 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]cyclohexa-1,5-dien-1-yl]ethyl]carbamate is sourced from PubChem (CID 70920212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).