[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

C20H33NO4 — CID 172732606

IUPAC[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
SMILESCC(=O)OC(C)(C)C[C@]1(CNC(=O)OC(C)(C)C)C[C@H]2C(C)C=C[C@H]21
InChIInChI=1S/C20H33NO4/c1-13-8-9-16-15(13)10-20(16,11-19(6,7)24-14(2)22)12-21-17(23)25-18(3,4)5/h8-9,13,15-16H,10-12H2,1-7H3,(H,21,23)/t13?,15-,16+,20-/m0/s1
InChIKeyHZPQZJBIWIMOFP-UIXGOWAKSA-N
MW351.49 g/mol
LogP4.07
Rot. Bonds5

About [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

[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 (PubChem CID 172732606) has the molecular formula C20H33NO4 and a molecular weight of 351.49 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID172732606
Molecular FormulaC20H33NO4
Molecular Weight351.49 g/mol
Exact Mass351.24
IUPAC Name[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
SMILESCC(=O)OC(C)(C)C[C@]1(CNC(=O)OC(C)(C)C)C[C@H]2C(C)C=C[C@H]21
InChIInChI=1S/C20H33NO4/c1-13-8-9-16-15(13)10-20(16,11-19(6,7)24-14(2)22)12-21-17(23)25-18(3,4)5/h8-9,13,15-16H,10-12H2,1-7H3,(H,21,23)/t13?,15-,16+,20-/m0/s1
InChIKeyHZPQZJBIWIMOFP-UIXGOWAKSA-N
XLogP4.07
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 2-[(1R,5R,6R)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(methylsulfanylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate
CID 140554287
tert-butyl N-[(3-amino-1-methylcyclobutyl)methyl]carbamate
CID 105468024
tert-butyl 2-[(1S,5R,6R)-3-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetate
CID 90812757
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
2-[(1R,5R)-7-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
CID 68617434
5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]tricyclo[3.3.0.03,7]octane-1-carboxylic acid
CID 178200775
tert-butyl N-[[1-hydroxy-3-(hydroxymethyl)cyclobutyl]methyl]carbamate
CID 167737736
tert-butyl N-[[(1R,2S)-2-(hydroxymethyl)-1-methylcyclopropyl]methyl]carbamate
CID 121388239
tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
CID 22668023
tert-butyl N-[[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]carbamate
CID 117100333
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
tert-butyl N-[[3-(2-oxopropyl)oxetan-3-yl]methyl]carbamate
CID 90325385

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(=O)OC(C)(C)C[C@]1(CNC(=O)OC(C)(C)C)C[C@H]2C(C)C=C[C@H]21.
What is the InChIKey of [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?
The InChIKey is HZPQZJBIWIMOFP-UIXGOWAKSA-N. The full InChI is InChI=1S/C20H33NO4/c1-13-8-9-16-15(13)10-20(16,11-19(6,7)24-14(2)22)12-21-17(23)25-18(3,4)5/h8-9,13,15-16H,10-12H2,1-7H3,(H,21,23)/t13?,15-,16+,20-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 351.49 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 172732606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).