tert-butyl N-[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamate

C19H30N2O3 — CID 167111093

IUPACtert-butyl N-[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamate
SMILESCC1(CNC(=O)C2C3C=CC(C3)C2NC(=O)OC(C)(C)C)CCC1
InChIInChI=1S/C19H30N2O3/c1-18(2,3)24-17(23)21-15-13-7-6-12(10-13)14(15)16(22)20-11-19(4)8-5-9-19/h6-7,12-15H,5,8-11H2,1-4H3,(H,20,22)(H,21,23)
InChIKeyJCMKMEYXSFEUSW-UHFFFAOYSA-N
MW334.46 g/mol
LogP3.01
Rot. Bonds4

About tert-butyl N-[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamate

tert-butyl N-[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamate (PubChem CID 167111093) has the molecular formula C19H30N2O3 and a molecular weight of 334.46 g/mol. Its IUPAC name is tert-butyl N-[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamate
PubChem CID167111093
Molecular FormulaC19H30N2O3
Molecular Weight334.46 g/mol
Exact Mass334.23
IUPAC Nametert-butyl N-[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamate
SMILESCC1(CNC(=O)C2C3C=CC(C3)C2NC(=O)OC(C)(C)C)CCC1
InChIInChI=1S/C19H30N2O3/c1-18(2,3)24-17(23)21-15-13-7-6-12(10-13)14(15)16(22)20-11-19(4)8-5-9-19/h6-7,12-15H,5,8-11H2,1-4H3,(H,20,22)(H,21,23)
InChIKeyJCMKMEYXSFEUSW-UHFFFAOYSA-N
XLogP3.01
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(1R,2S,3R,4S)-3-[(1-methylcyclobutyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamate
CID 163395483
(1R,2R,3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 39345397
(1R,2S,3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 39345395
tert-butyl N-[(1S,2R)-2-[(1-methylcyclobutyl)methylcarbamoyl]cyclooctyl]carbamate
CID 168782686
3-[(1-methylcyclohexyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 103750550
tert-butyl N-[(1S,4R)-3-[(4-fluorophenyl)carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamate
CID 24807795
tert-butyl N-[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamate
CID 163395839
(1R,2S,3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 121237315
2-methyl-N-[(1-methylcyclobutyl)methyl]cyclopropane-1-carboxamide
CID 130727562
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 138111729
tert-butyl N-[4-[(1-methylcyclohexyl)methylamino]cyclohexyl]carbamate
CID 103949089
(1R,2R,3R,4R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 129440376

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamate (CID 167111093) is tert-butyl N-[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamate is CC1(CNC(=O)C2C3C=CC(C3)C2NC(=O)OC(C)(C)C)CCC1.
What is the InChIKey of tert-butyl N-[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamate?
The InChIKey is JCMKMEYXSFEUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O3/c1-18(2,3)24-17(23)21-15-13-7-6-12(10-13)14(15)16(22)20-11-19(4)8-5-9-19/h6-7,12-15H,5,8-11H2,1-4H3,(H,20,22)(H,21,23).
What are the key properties of tert-butyl N-[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamate?
tert-butyl N-[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamate has a molecular weight of 334.46 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamate is sourced from PubChem (CID 167111093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).