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

C21H35NO4S — CID 140554287

IUPACtert-butyl 2-[(1R,5R,6R)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(methylsulfanylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate
SMILESCSCC1=C[C@H]2[C@@H](C1)C[C@@]2(CNC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C
InChIInChI=1S/C21H35NO4S/c1-19(2,3)25-17(23)11-21(13-22-18(24)26-20(4,5)6)10-15-8-14(12-27-7)9-16(15)21/h9,15-16H,8,10-13H2,1-7H3,(H,22,24)/t15-,16-,21-/m0/s1
InChIKeyWUAMPHUYQISHEC-QYWGDWMGSA-N
MW397.58 g/mol
LogP4.56
Rot. Bonds6

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

tert-butyl 2-[(1R,5R,6R)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(methylsulfanylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate (PubChem CID 140554287) has the molecular formula C21H35NO4S and a molecular weight of 397.58 g/mol. Its IUPAC name is tert-butyl 2-[(1R,5R,6R)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(methylsulfanylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(1R,5R,6R)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(methylsulfanylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate
PubChem CID140554287
Molecular FormulaC21H35NO4S
Molecular Weight397.58 g/mol
Exact Mass397.23
IUPAC Nametert-butyl 2-[(1R,5R,6R)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(methylsulfanylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate
SMILESCSCC1=C[C@H]2[C@@H](C1)C[C@@]2(CNC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C
InChIInChI=1S/C21H35NO4S/c1-19(2,3)25-17(23)11-21(13-22-18(24)26-20(4,5)6)10-15-8-14(12-27-7)9-16(15)21/h9,15-16H,8,10-13H2,1-7H3,(H,22,24)/t15-,16-,21-/m0/s1
InChIKeyWUAMPHUYQISHEC-QYWGDWMGSA-N
XLogP4.56
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.58
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

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-[(1S,5R,6R)-3-ethyl-6-[(hydroxyamino)methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetate
CID 140554292
tert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-(cyclobutylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate
CID 156705533
tert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-cyclopentyl-6-bicyclo[3.2.0]hept-3-enyl]acetate
CID 131728909
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
2-[(1R,5R,6R)-6-[(1-acetyloxyethoxycarbonylamino)methyl]-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
CID 67171398
2-[(1S,5S,6S)-3-ethyl-6-[[[(1S)-1-propanoyloxyethoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
CID 67172015
2-[(1S,5R,6R)-3-ethyl-6-[[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
CID 53235225
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-[3-ethyl-6-[(2-oxopropylcarbamoylamino)methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
CID 118534718
2-[(1R,5R,6R)-3-ethyl-6-[[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
CID 67172643
[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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1R,5R,6R)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(methylsulfanylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate?
The IUPAC name of 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) is tert-butyl 2-[(1R,5R,6R)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(methylsulfanylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate.
What is the SMILES notation for tert-butyl 2-[(1R,5R,6R)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(methylsulfanylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate?
The canonical SMILES for tert-butyl 2-[(1R,5R,6R)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(methylsulfanylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate is CSCC1=C[C@H]2[C@@H](C1)C[C@@]2(CNC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(1R,5R,6R)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(methylsulfanylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate?
The InChIKey is WUAMPHUYQISHEC-QYWGDWMGSA-N. The full InChI is InChI=1S/C21H35NO4S/c1-19(2,3)25-17(23)11-21(13-22-18(24)26-20(4,5)6)10-15-8-14(12-27-7)9-16(15)21/h9,15-16H,8,10-13H2,1-7H3,(H,22,24)/t15-,16-,21-/m0/s1.
What are the key properties of tert-butyl 2-[(1R,5R,6R)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(methylsulfanylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate?
tert-butyl 2-[(1R,5R,6R)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(methylsulfanylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate has a molecular weight of 397.58 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1R,5R,6R)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(methylsulfanylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate is sourced from PubChem (CID 140554287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).