1-[2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]but-3-enyl N-benzylcarbamate

C22H30N2O4 — CID 155622729

IUPAC1-[2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]but-3-enyl N-benzylcarbamate
SMILESC=CCC(OC(=O)NCc1ccccc1)C1(NC(=O)OC(C)(C)C)CC1C=C
InChIInChI=1S/C22H30N2O4/c1-6-11-18(27-19(25)23-15-16-12-9-8-10-13-16)22(14-17(22)7-2)24-20(26)28-21(3,4)5/h6-10,12-13,17-18H,1-2,11,14-15H2,3-5H3,(H,23,25)(H,24,26)
InChIKeyQRDFOJHXWVWYON-UHFFFAOYSA-N
MW386.49 g/mol
LogP4.33
Rot. Bonds8

About 1-[2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]but-3-enyl N-benzylcarbamate

1-[2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]but-3-enyl N-benzylcarbamate (PubChem CID 155622729) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is 1-[2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]but-3-enyl N-benzylcarbamate.

Molecular Properties

Compound Name1-[2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]but-3-enyl N-benzylcarbamate
PubChem CID155622729
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Name1-[2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]but-3-enyl N-benzylcarbamate
SMILESC=CCC(OC(=O)NCc1ccccc1)C1(NC(=O)OC(C)(C)C)CC1C=C
InChIInChI=1S/C22H30N2O4/c1-6-11-18(27-19(25)23-15-16-12-9-8-10-13-16)22(14-17(22)7-2)24-20(26)28-21(3,4)5/h6-10,12-13,17-18H,1-2,11,14-15H2,3-5H3,(H,23,25)(H,24,26)
InChIKeyQRDFOJHXWVWYON-UHFFFAOYSA-N
XLogP4.33
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 54.33
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

2-[2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-2-hydroxyacetic acid
CID 70318268
tert-butyl 4-(benzylcarbamoyloxy)pent-2-enoate
CID 75145950
[(2R)-1-hydroxy-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]propan-2-yl] N-benzylcarbamate
CID 162390398
but-3-en-2-yl N-benzylcarbamate
CID 130012657
tert-butyl N-[(2R)-1-(benzylamino)-3-[[(2R)-3-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]carbamate
CID 100964004
benzyl N-[1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]cyclopropyl]carbamate
CID 90280235
tert-butyl N-[[3-[(benzylamino)methyl]phenyl]methyl]carbamate
CID 66616766
tert-butyl N-[1,3-bis(benzylamino)-1,3-dioxopropan-2-yl]carbamate
CID 18348128
trans-(1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 10376443
tert-butyl N-[(4-ethenylphenyl)methyl]carbamate
CID 86169082
tert-butyl N-[4-(benzylamino)-4-oxobutyl]carbamate
CID 9138499
tert-butyl N-[(1R,2R)-1-ethyl-2-phenylcyclopropyl]carbamate
CID 118483818

Frequently Asked Questions

What is the IUPAC name of 1-[2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]but-3-enyl N-benzylcarbamate?
The IUPAC name of 1-[2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]but-3-enyl N-benzylcarbamate (CID 155622729) is 1-[2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]but-3-enyl N-benzylcarbamate.
What is the SMILES notation for 1-[2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]but-3-enyl N-benzylcarbamate?
The canonical SMILES for 1-[2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]but-3-enyl N-benzylcarbamate is C=CCC(OC(=O)NCc1ccccc1)C1(NC(=O)OC(C)(C)C)CC1C=C.
What is the InChIKey of 1-[2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]but-3-enyl N-benzylcarbamate?
The InChIKey is QRDFOJHXWVWYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4/c1-6-11-18(27-19(25)23-15-16-12-9-8-10-13-16)22(14-17(22)7-2)24-20(26)28-21(3,4)5/h6-10,12-13,17-18H,1-2,11,14-15H2,3-5H3,(H,23,25)(H,24,26).
What are the key properties of 1-[2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]but-3-enyl N-benzylcarbamate?
1-[2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]but-3-enyl N-benzylcarbamate has a molecular weight of 386.49 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]but-3-enyl N-benzylcarbamate is sourced from PubChem (CID 155622729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).