tert-butyl N-[(1R,2R)-1-[(4,4-dimethylpent-2-enoxycarbonylamino)methyl]-2-ethenylcyclopropyl]carbamate

C19H32N2O4 — CID 176719507

IUPACtert-butyl N-[(1R,2R)-1-[(4,4-dimethylpent-2-enoxycarbonylamino)methyl]-2-ethenylcyclopropyl]carbamate
SMILESC=C[C@H]1C[C@@]1(CNC(=O)OCC=CC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H32N2O4/c1-8-14-12-19(14,21-16(23)25-18(5,6)7)13-20-15(22)24-11-9-10-17(2,3)4/h8-10,14H,1,11-13H2,2-7H3,(H,20,22)(H,21,23)/t14-,19-/m0/s1
InChIKeyDMNOJCLNNFGMFH-LIRRHRJNSA-N
MW352.48 g/mol
LogP3.78
Rot. Bonds6

About tert-butyl N-[(1R,2R)-1-[(4,4-dimethylpent-2-enoxycarbonylamino)methyl]-2-ethenylcyclopropyl]carbamate

tert-butyl N-[(1R,2R)-1-[(4,4-dimethylpent-2-enoxycarbonylamino)methyl]-2-ethenylcyclopropyl]carbamate (PubChem CID 176719507) has the molecular formula C19H32N2O4 and a molecular weight of 352.48 g/mol. Its IUPAC name is tert-butyl N-[(1R,2R)-1-[(4,4-dimethylpent-2-enoxycarbonylamino)methyl]-2-ethenylcyclopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2R)-1-[(4,4-dimethylpent-2-enoxycarbonylamino)methyl]-2-ethenylcyclopropyl]carbamate
PubChem CID176719507
Molecular FormulaC19H32N2O4
Molecular Weight352.48 g/mol
Exact Mass352.24
IUPAC Nametert-butyl N-[(1R,2R)-1-[(4,4-dimethylpent-2-enoxycarbonylamino)methyl]-2-ethenylcyclopropyl]carbamate
SMILESC=C[C@H]1C[C@@]1(CNC(=O)OCC=CC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H32N2O4/c1-8-14-12-19(14,21-16(23)25-18(5,6)7)13-20-15(22)24-11-9-10-17(2,3)4/h8-10,14H,1,11-13H2,2-7H3,(H,20,22)(H,21,23)/t14-,19-/m0/s1
InChIKeyDMNOJCLNNFGMFH-LIRRHRJNSA-N
XLogP3.78
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1S,2S)-2-ethenyl-1-iodocyclopropyl]carbamate
CID 89201848
trans-(1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 10376443
tert-butyl N-[(1S,2R)-1-acetyl-2-ethenylcyclopropyl]carbamate
CID 59554078
ethane;trans-ethyl (1S,2R)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 143329843
methyl 2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 22091728
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
2-[2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-2-hydroxyacetic acid
CID 70318268
tert-butyl N-(1-prop-2-enylcyclopentyl)carbamate
CID 91758204
tert-butyl N-[(1S,2R)-1-acetyl-2-ethenylcyclopropyl]carbamate;trans-methyl (1S,2R)-2-ethenyl-1-(methoxycarbonylamino)cyclopropane-1-carboxylate
CID 91353422
tert-butyl N-[1-[(prop-2-enoylamino)methyl]cyclohexyl]carbamate
CID 139520312
tert-butyl N-[(1R,2R)-1-(aminomethyl)-2-ethylsulfonylcyclopropyl]carbamate
CID 99998766
tert-butyl N-[1-(aminomethyl)-2-ethylsulfonylcyclopropyl]carbamate
CID 102568944

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2R)-1-[(4,4-dimethylpent-2-enoxycarbonylamino)methyl]-2-ethenylcyclopropyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2R)-1-[(4,4-dimethylpent-2-enoxycarbonylamino)methyl]-2-ethenylcyclopropyl]carbamate (CID 176719507) is tert-butyl N-[(1R,2R)-1-[(4,4-dimethylpent-2-enoxycarbonylamino)methyl]-2-ethenylcyclopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2R)-1-[(4,4-dimethylpent-2-enoxycarbonylamino)methyl]-2-ethenylcyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2R)-1-[(4,4-dimethylpent-2-enoxycarbonylamino)methyl]-2-ethenylcyclopropyl]carbamate is C=C[C@H]1C[C@@]1(CNC(=O)OCC=CC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1R,2R)-1-[(4,4-dimethylpent-2-enoxycarbonylamino)methyl]-2-ethenylcyclopropyl]carbamate?
The InChIKey is DMNOJCLNNFGMFH-LIRRHRJNSA-N. The full InChI is InChI=1S/C19H32N2O4/c1-8-14-12-19(14,21-16(23)25-18(5,6)7)13-20-15(22)24-11-9-10-17(2,3)4/h8-10,14H,1,11-13H2,2-7H3,(H,20,22)(H,21,23)/t14-,19-/m0/s1.
What are the key properties of tert-butyl N-[(1R,2R)-1-[(4,4-dimethylpent-2-enoxycarbonylamino)methyl]-2-ethenylcyclopropyl]carbamate?
tert-butyl N-[(1R,2R)-1-[(4,4-dimethylpent-2-enoxycarbonylamino)methyl]-2-ethenylcyclopropyl]carbamate has a molecular weight of 352.48 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2R)-1-[(4,4-dimethylpent-2-enoxycarbonylamino)methyl]-2-ethenylcyclopropyl]carbamate is sourced from PubChem (CID 176719507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).