3,3-dimethyl-2-[(1R,5R)-7-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid

C20H33NO4 — CID 67198656

IUPAC3,3-dimethyl-2-[(1R,5R)-7-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid
SMILESCC1[C@H]2CC=C[C@H]2C1(CNC(=O)OC(C)(C)C)C(C(=O)O)C(C)(C)C
InChIInChI=1S/C20H33NO4/c1-12-13-9-8-10-14(13)20(12,15(16(22)23)18(2,3)4)11-21-17(24)25-19(5,6)7/h8,10,12-15H,9,11H2,1-7H3,(H,21,24)(H,22,23)/t12?,13-,14-,15?,20?/m1/s1
InChIKeyQWNKQKLGJJNYMZ-UYCVZYOWSA-N
MW351.49 g/mol
LogP4.09
Rot. Bonds4

About 3,3-dimethyl-2-[(1R,5R)-7-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid

3,3-dimethyl-2-[(1R,5R)-7-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid (PubChem CID 67198656) has the molecular formula C20H33NO4 and a molecular weight of 351.49 g/mol. Its IUPAC name is 3,3-dimethyl-2-[(1R,5R)-7-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-[(1R,5R)-7-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid
PubChem CID67198656
Molecular FormulaC20H33NO4
Molecular Weight351.49 g/mol
Exact Mass351.24
IUPAC Name3,3-dimethyl-2-[(1R,5R)-7-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid
SMILESCC1[C@H]2CC=C[C@H]2C1(CNC(=O)OC(C)(C)C)C(C(=O)O)C(C)(C)C
InChIInChI=1S/C20H33NO4/c1-12-13-9-8-10-14(13)20(12,15(16(22)23)18(2,3)4)11-21-17(24)25-19(5,6)7/h8,10,12-15H,9,11H2,1-7H3,(H,21,24)(H,22,23)/t12?,13-,14-,15?,20?/m1/s1
InChIKeyQWNKQKLGJJNYMZ-UYCVZYOWSA-N
XLogP4.09
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 54.09
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

2-[(1R,5R)-7-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
CID 68617434
tert-butyl 2-[(1R,5R)-7-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetate
CID 90976639
3,3-dimethyl-2-[(1S,5S,6R)-3-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid
CID 67199226
2-[(1S,5S,6R)-3-(2-fluoroethyl)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid
CID 67199265
5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]tricyclo[3.3.0.03,7]octane-1-carboxylic acid
CID 178200775
tert-butyl N-[(1R,5R,6S)-6-bicyclo[3.1.0]hex-2-enyl]carbamate
CID 129386413
tert-butyl N-[(1R,6S)-7-bicyclo[4.1.0]hept-3-enyl]carbamate
CID 124748419
[2-methyl-1-[(1S,5R,6R)-2-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]propan-2-yl] acetate
CID 172732606
2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclobutyl]acetic acid
CID 81165533
(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-3-ene-1-carboxylic acid
CID 90478152
tert-butyl N-[[1-hydroxy-3-(hydroxymethyl)cyclobutyl]methyl]carbamate
CID 167737736
tert-butyl N-[(3-amino-1-methylcyclobutyl)methyl]carbamate
CID 105468024

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-[(1R,5R)-7-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid?
The IUPAC name of 3,3-dimethyl-2-[(1R,5R)-7-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid (CID 67198656) is 3,3-dimethyl-2-[(1R,5R)-7-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-[(1R,5R)-7-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-[(1R,5R)-7-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid is CC1[C@H]2CC=C[C@H]2C1(CNC(=O)OC(C)(C)C)C(C(=O)O)C(C)(C)C.
What is the InChIKey of 3,3-dimethyl-2-[(1R,5R)-7-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid?
The InChIKey is QWNKQKLGJJNYMZ-UYCVZYOWSA-N. The full InChI is InChI=1S/C20H33NO4/c1-12-13-9-8-10-14(13)20(12,15(16(22)23)18(2,3)4)11-21-17(24)25-19(5,6)7/h8,10,12-15H,9,11H2,1-7H3,(H,21,24)(H,22,23)/t12?,13-,14-,15?,20?/m1/s1.
What are the key properties of 3,3-dimethyl-2-[(1R,5R)-7-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid?
3,3-dimethyl-2-[(1R,5R)-7-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid has a molecular weight of 351.49 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[(1R,5R)-7-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid is sourced from PubChem (CID 67198656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).