tert-butyl 2-[(1R,5R)-7-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetate

C20H33NO4 — CID 90976639

IUPACtert-butyl 2-[(1R,5R)-7-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetate
SMILESCC1[C@H]2CC=C[C@H]2C1(CNC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C
InChIInChI=1S/C20H33NO4/c1-13-14-9-8-10-15(14)20(13,11-16(22)24-18(2,3)4)12-21-17(23)25-19(5,6)7/h8,10,13-15H,9,11-12H2,1-7H3,(H,21,23)/t13?,14-,15-,20?/m1/s1
InChIKeyQTTQCHSJGDZCSB-YCTJDYOESA-N
MW351.49 g/mol
LogP4.07
Rot. Bonds4

About tert-butyl 2-[(1R,5R)-7-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetate

tert-butyl 2-[(1R,5R)-7-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetate (PubChem CID 90976639) has the molecular formula C20H33NO4 and a molecular weight of 351.49 g/mol. Its IUPAC name is tert-butyl 2-[(1R,5R)-7-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(1R,5R)-7-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetate
PubChem CID90976639
Molecular FormulaC20H33NO4
Molecular Weight351.49 g/mol
Exact Mass351.24
IUPAC Nametert-butyl 2-[(1R,5R)-7-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetate
SMILESCC1[C@H]2CC=C[C@H]2C1(CNC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C
InChIInChI=1S/C20H33NO4/c1-13-14-9-8-10-15(14)20(13,11-16(22)24-18(2,3)4)12-21-17(23)25-19(5,6)7/h8,10,13-15H,9,11-12H2,1-7H3,(H,21,23)/t13?,14-,15-,20?/m1/s1
InChIKeyQTTQCHSJGDZCSB-YCTJDYOESA-N
XLogP4.07
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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'}

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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
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 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,6R)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(methylsulfanylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate
CID 140554287
tert-butyl N-[(1R,5R,6S)-6-bicyclo[3.1.0]hex-2-enyl]carbamate
CID 129386413
methyl 2-[[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopropyl]methylamino]acetate
CID 139401080
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
tert-butyl N-[(3-amino-1-methylcyclobutyl)methyl]carbamate
CID 105468024
tert-butyl N-[[3-(2-oxopropyl)oxetan-3-yl]methyl]carbamate
CID 90325385
tert-butyl N-[[(3aR,6aS)-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methyl]carbamate
CID 138455617

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1R,5R)-7-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetate?
The IUPAC name of 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) is tert-butyl 2-[(1R,5R)-7-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetate.
What is the SMILES notation for tert-butyl 2-[(1R,5R)-7-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetate?
The canonical SMILES for tert-butyl 2-[(1R,5R)-7-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetate is CC1[C@H]2CC=C[C@H]2C1(CNC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(1R,5R)-7-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetate?
The InChIKey is QTTQCHSJGDZCSB-YCTJDYOESA-N. The full InChI is InChI=1S/C20H33NO4/c1-13-14-9-8-10-15(14)20(13,11-16(22)24-18(2,3)4)12-21-17(23)25-19(5,6)7/h8,10,13-15H,9,11-12H2,1-7H3,(H,21,23)/t13?,14-,15-,20?/m1/s1.
What are the key properties of tert-butyl 2-[(1R,5R)-7-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetate?
tert-butyl 2-[(1R,5R)-7-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetate has a molecular weight of 351.49 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1R,5R)-7-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetate is sourced from PubChem (CID 90976639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).