tert-butyl N-[(1S,2R)-1-acetyl-2-ethenylcyclopropyl]carbamate;trans-methyl (1S,2R)-2-ethenyl-1-(methoxycarbonylamino)cyclopropane-1-carboxylate

C21H32N2O7 — CID 91353422

IUPACtert-butyl N-[(1S,2R)-1-acetyl-2-ethenylcyclopropyl]carbamate;trans-methyl (1S,2R)-2-ethenyl-1-(methoxycarbonylamino)cyclopropane-1-carboxylate
SMILESC=C[C@H]1C[C@@]1(NC(=O)OC(C)(C)C)C(C)=O.C=C[C@H]1C[C@@]1(NC(=O)OC)C(=O)OC
InChIInChI=1S/C12H19NO3.C9H13NO4/c1-6-9-7-12(9,8(2)14)13-10(15)16-11(3,4)5;1-4-6-5-9(6,7(11)13-2)10-8(12)14-3/h6,9H,1,7H2,2-5H3,(H,13,15);4,6H,1,5H2,2-3H3,(H,10,12)/t9-,12+;6-,9-/m00/s1
InChIKeyYYHYZEWZNYKGLG-WQICQJEVSA-N
MW424.49 g/mol
LogP2.50
Rot. Bonds6

About tert-butyl N-[(1S,2R)-1-acetyl-2-ethenylcyclopropyl]carbamate;trans-methyl (1S,2R)-2-ethenyl-1-(methoxycarbonylamino)cyclopropane-1-carboxylate

tert-butyl N-[(1S,2R)-1-acetyl-2-ethenylcyclopropyl]carbamate;trans-methyl (1S,2R)-2-ethenyl-1-(methoxycarbonylamino)cyclopropane-1-carboxylate (PubChem CID 91353422) has the molecular formula C21H32N2O7 and a molecular weight of 424.49 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R)-1-acetyl-2-ethenylcyclopropyl]carbamate;trans-methyl (1S,2R)-2-ethenyl-1-(methoxycarbonylamino)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2R)-1-acetyl-2-ethenylcyclopropyl]carbamate;trans-methyl (1S,2R)-2-ethenyl-1-(methoxycarbonylamino)cyclopropane-1-carboxylate
PubChem CID91353422
Molecular FormulaC21H32N2O7
Molecular Weight424.49 g/mol
Exact Mass424.22
IUPAC Nametert-butyl N-[(1S,2R)-1-acetyl-2-ethenylcyclopropyl]carbamate;trans-methyl (1S,2R)-2-ethenyl-1-(methoxycarbonylamino)cyclopropane-1-carboxylate
SMILESC=C[C@H]1C[C@@]1(NC(=O)OC(C)(C)C)C(C)=O.C=C[C@H]1C[C@@]1(NC(=O)OC)C(=O)OC
InChIInChI=1S/C12H19NO3.C9H13NO4/c1-6-9-7-12(9,8(2)14)13-10(15)16-11(3,4)5;1-4-6-5-9(6,7(11)13-2)10-8(12)14-3/h6,9H,1,7H2,2-5H3,(H,13,15);4,6H,1,5H2,2-3H3,(H,10,12)/t9-,12+;6-,9-/m00/s1
InChIKeyYYHYZEWZNYKGLG-WQICQJEVSA-N
XLogP2.50
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 22091728
tert-butyl N-[(1S,2R)-1-acetyl-2-ethenylcyclopropyl]carbamate
CID 59554078
methyl 2-ethenyl-1-(methoxycarbonylamino)cyclopropane-1-carboxylate
CID 73231611
tert-butyl N-[(1S,2R)-1-acetyl-2-ethenylcyclopropyl]carbamate;cis-methyl (1R,2R)-2-ethenyl-1-(2-methoxy-2-oxoacetyl)cyclopropane-1-carboxylate
CID 91605875
trans-(1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 10376443
ethane;trans-ethyl (1S,2R)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 143329843
CID 159128312
CID 159128312
methane;methyl 2-(benzylideneamino)acetate;trans-methyl (1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 159332995
tert-butyl N-[(1S,2R)-2-ethenyl-1-(1-ethoxyethenyl)cyclopropyl]carbamate;(1S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 157205452
trans-methyl (1R,2S)-2-ethenyl-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxylate
CID 58938983
tert-butyl N-[(1R,2S)-2-ethenyl-1-[[ethyl(methyl)sulfamoyl]carbamoyl]cyclopropyl]carbamate
CID 59386553
tert-butyl N-[(1S,2S)-2-ethenyl-1-iodocyclopropyl]carbamate
CID 89201848

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2R)-1-acetyl-2-ethenylcyclopropyl]carbamate;trans-methyl (1S,2R)-2-ethenyl-1-(methoxycarbonylamino)cyclopropane-1-carboxylate?
The IUPAC name of tert-butyl N-[(1S,2R)-1-acetyl-2-ethenylcyclopropyl]carbamate;trans-methyl (1S,2R)-2-ethenyl-1-(methoxycarbonylamino)cyclopropane-1-carboxylate (CID 91353422) is tert-butyl N-[(1S,2R)-1-acetyl-2-ethenylcyclopropyl]carbamate;trans-methyl (1S,2R)-2-ethenyl-1-(methoxycarbonylamino)cyclopropane-1-carboxylate.
What is the SMILES notation for tert-butyl N-[(1S,2R)-1-acetyl-2-ethenylcyclopropyl]carbamate;trans-methyl (1S,2R)-2-ethenyl-1-(methoxycarbonylamino)cyclopropane-1-carboxylate?
The canonical SMILES for tert-butyl N-[(1S,2R)-1-acetyl-2-ethenylcyclopropyl]carbamate;trans-methyl (1S,2R)-2-ethenyl-1-(methoxycarbonylamino)cyclopropane-1-carboxylate is C=C[C@H]1C[C@@]1(NC(=O)OC(C)(C)C)C(C)=O.C=C[C@H]1C[C@@]1(NC(=O)OC)C(=O)OC.
What is the InChIKey of tert-butyl N-[(1S,2R)-1-acetyl-2-ethenylcyclopropyl]carbamate;trans-methyl (1S,2R)-2-ethenyl-1-(methoxycarbonylamino)cyclopropane-1-carboxylate?
The InChIKey is YYHYZEWZNYKGLG-WQICQJEVSA-N. The full InChI is InChI=1S/C12H19NO3.C9H13NO4/c1-6-9-7-12(9,8(2)14)13-10(15)16-11(3,4)5;1-4-6-5-9(6,7(11)13-2)10-8(12)14-3/h6,9H,1,7H2,2-5H3,(H,13,15);4,6H,1,5H2,2-3H3,(H,10,12)/t9-,12+;6-,9-/m00/s1.
What are the key properties of tert-butyl N-[(1S,2R)-1-acetyl-2-ethenylcyclopropyl]carbamate;trans-methyl (1S,2R)-2-ethenyl-1-(methoxycarbonylamino)cyclopropane-1-carboxylate?
tert-butyl N-[(1S,2R)-1-acetyl-2-ethenylcyclopropyl]carbamate;trans-methyl (1S,2R)-2-ethenyl-1-(methoxycarbonylamino)cyclopropane-1-carboxylate has a molecular weight of 424.49 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2R)-1-acetyl-2-ethenylcyclopropyl]carbamate;trans-methyl (1S,2R)-2-ethenyl-1-(methoxycarbonylamino)cyclopropane-1-carboxylate is sourced from PubChem (CID 91353422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).