tert-butyl N-[(1R,6R)-6-bicyclo[3.2.0]hept-2-enyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate

C21H29NO4 — CID 66828012

IUPACtert-butyl N-[(1R,6R)-6-bicyclo[3.2.0]hept-2-enyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate
SMILESCOc1ccc(CN(C(=O)OC(C)(C)C)[C@@H]2C[C@@H]3C=CCC23)c(OC)c1
InChIInChI=1S/C21H29NO4/c1-21(2,3)26-20(23)22(18-11-14-7-6-8-17(14)18)13-15-9-10-16(24-4)12-19(15)25-5/h6-7,9-10,12,14,17-18H,8,11,13H2,1-5H3/t14-,17?,18+/m0/s1
InChIKeyADTGMWDBEYAFAK-HXFVUSARSA-N
MW359.47 g/mol
LogP4.41
Rot. Bonds5

About tert-butyl N-[(1R,6R)-6-bicyclo[3.2.0]hept-2-enyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate

tert-butyl N-[(1R,6R)-6-bicyclo[3.2.0]hept-2-enyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate (PubChem CID 66828012) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is tert-butyl N-[(1R,6R)-6-bicyclo[3.2.0]hept-2-enyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,6R)-6-bicyclo[3.2.0]hept-2-enyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate
PubChem CID66828012
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Nametert-butyl N-[(1R,6R)-6-bicyclo[3.2.0]hept-2-enyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate
SMILESCOc1ccc(CN(C(=O)OC(C)(C)C)[C@@H]2C[C@@H]3C=CCC23)c(OC)c1
InChIInChI=1S/C21H29NO4/c1-21(2,3)26-20(23)22(18-11-14-7-6-8-17(14)18)13-15-9-10-16(24-4)12-19(15)25-5/h6-7,9-10,12,14,17-18H,8,11,13H2,1-5H3/t14-,17?,18+/m0/s1
InChIKeyADTGMWDBEYAFAK-HXFVUSARSA-N
XLogP4.41
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2,4-dimethoxyphenyl)methyl]-N-(5-oxopentyl)carbamate
CID 88898761
tert-butyl (3S)-3-[(2,4-dimethoxyphenyl)methyl-hydroxyamino]pyrrolidine-1-carboxylate
CID 146278733
N-cyclopropyl-N-[(2,4-dimethoxyphenyl)methyl]-4-(trifluoromethoxy)benzamide
CID 32588865
tert-butyl N-[(2,4-dimethoxyphenyl)methyl]-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]carbamate
CID 69423559
tert-butyl N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]carbamate
CID 63789029
2-[cyclopropyl-[(2,4-dimethoxyphenyl)methyl]amino]acetic acid
CID 39364524
N-cyclopropyl-N-[(2,4-dimethoxyphenyl)methyl]-2,4-dimethylbenzamide
CID 33032868
2-[tert-butyl-[(2,4-dimethoxyphenyl)methyl]amino]acetic acid
CID 79268622
tert-butyl N-[(2,4-dimethoxyphenyl)methyl]-N-(5-formylpyridazin-3-yl)carbamate
CID 170412917
tert-butyl N-[2-[(2,4-dimethoxyphenyl)methylamino]ethyl]carbamate
CID 103641097
2-[cyclopropyl-[(2,4-dimethoxyphenyl)methyl]amino]acetamide
CID 34960365
(2,4-dimethoxyphenyl)methyl-methylcarbamic acid
CID 115170960

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,6R)-6-bicyclo[3.2.0]hept-2-enyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,6R)-6-bicyclo[3.2.0]hept-2-enyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate (CID 66828012) is tert-butyl N-[(1R,6R)-6-bicyclo[3.2.0]hept-2-enyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,6R)-6-bicyclo[3.2.0]hept-2-enyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,6R)-6-bicyclo[3.2.0]hept-2-enyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate is COc1ccc(CN(C(=O)OC(C)(C)C)[C@@H]2C[C@@H]3C=CCC23)c(OC)c1.
What is the InChIKey of tert-butyl N-[(1R,6R)-6-bicyclo[3.2.0]hept-2-enyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate?
The InChIKey is ADTGMWDBEYAFAK-HXFVUSARSA-N. The full InChI is InChI=1S/C21H29NO4/c1-21(2,3)26-20(23)22(18-11-14-7-6-8-17(14)18)13-15-9-10-16(24-4)12-19(15)25-5/h6-7,9-10,12,14,17-18H,8,11,13H2,1-5H3/t14-,17?,18+/m0/s1.
What are the key properties of tert-butyl N-[(1R,6R)-6-bicyclo[3.2.0]hept-2-enyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate?
tert-butyl N-[(1R,6R)-6-bicyclo[3.2.0]hept-2-enyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate has a molecular weight of 359.47 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,6R)-6-bicyclo[3.2.0]hept-2-enyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate is sourced from PubChem (CID 66828012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).