methyl (E)-3-[4-[[2-(2-adamantyl)ethoxycarbonylamino]methyl]phenyl]prop-2-enoate

C24H31NO4 — CID 67394896

IUPACmethyl (E)-3-[4-[[2-(2-adamantyl)ethoxycarbonylamino]methyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(CNC(=O)OCCC2C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C24H31NO4/c1-28-23(26)7-6-16-2-4-17(5-3-16)15-25-24(27)29-9-8-22-20-11-18-10-19(13-20)14-21(22)12-18/h2-7,18-22H,8-15H2,1H3,(H,25,27)/b7-6+
InChIKeyFTQJOPXYWXYXAD-VOTSOKGWSA-N
MW397.52 g/mol
LogP4.56
Rot. Bonds7

About methyl (E)-3-[4-[[2-(2-adamantyl)ethoxycarbonylamino]methyl]phenyl]prop-2-enoate

methyl (E)-3-[4-[[2-(2-adamantyl)ethoxycarbonylamino]methyl]phenyl]prop-2-enoate (PubChem CID 67394896) has the molecular formula C24H31NO4 and a molecular weight of 397.52 g/mol. Its IUPAC name is methyl (E)-3-[4-[[2-(2-adamantyl)ethoxycarbonylamino]methyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-[[2-(2-adamantyl)ethoxycarbonylamino]methyl]phenyl]prop-2-enoate
PubChem CID67394896
Molecular FormulaC24H31NO4
Molecular Weight397.52 g/mol
Exact Mass397.23
IUPAC Namemethyl (E)-3-[4-[[2-(2-adamantyl)ethoxycarbonylamino]methyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(CNC(=O)OCCC2C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C24H31NO4/c1-28-23(26)7-6-16-2-4-17(5-3-16)15-25-24(27)29-9-8-22-20-11-18-10-19(13-20)14-21(22)12-18/h2-7,18-22H,8-15H2,1H3,(H,25,27)/b7-6+
InChIKeyFTQJOPXYWXYXAD-VOTSOKGWSA-N
XLogP4.56
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-[4-[[2-(2-adamantyl)ethylamino]methyl]phenyl]prop-2-enoate
CID 71600856
methyl (E)-3-[4-[(1-adamantylamino)methyl]phenyl]prop-2-enoate
CID 58415743
methyl (E)-3-[4-[[(4-acetylbenzoyl)amino]methyl]phenyl]prop-2-enoate
CID 163207808
methyl (E)-3-[4-(2-oxoethyl)phenyl]prop-2-enoate
CID 10465506
methyl (E)-3-[4-(iodomethyl)phenyl]prop-2-enoate
CID 121222493
methyl (E)-3-[4-(2-bromoethyl)phenyl]prop-2-enoate
CID 174680836
methyl 3-[4-(2-methylpropyl)phenyl]prop-2-enoate
CID 139892632
methyl (E)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]prop-2-enoate
CID 141484456
methyl (E)-3-[4-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]anilino]methylamino]phenyl]prop-2-enoate
CID 102327819
methyl (E)-3-[4-(isocyanomethyl)phenyl]prop-2-enoate
CID 20667127
methyl (E)-3-[4-[(3,5-diaminophenyl)methyl]phenyl]prop-2-enoate
CID 58454499
methyl (E)-3-(4-formylphenyl)prop-2-enoate
CID 11008713

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-[[2-(2-adamantyl)ethoxycarbonylamino]methyl]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-[[2-(2-adamantyl)ethoxycarbonylamino]methyl]phenyl]prop-2-enoate (CID 67394896) is methyl (E)-3-[4-[[2-(2-adamantyl)ethoxycarbonylamino]methyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-[[2-(2-adamantyl)ethoxycarbonylamino]methyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-[[2-(2-adamantyl)ethoxycarbonylamino]methyl]phenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(CNC(=O)OCCC2C3CC4CC(C3)CC2C4)cc1.
What is the InChIKey of methyl (E)-3-[4-[[2-(2-adamantyl)ethoxycarbonylamino]methyl]phenyl]prop-2-enoate?
The InChIKey is FTQJOPXYWXYXAD-VOTSOKGWSA-N. The full InChI is InChI=1S/C24H31NO4/c1-28-23(26)7-6-16-2-4-17(5-3-16)15-25-24(27)29-9-8-22-20-11-18-10-19(13-20)14-21(22)12-18/h2-7,18-22H,8-15H2,1H3,(H,25,27)/b7-6+.
What are the key properties of methyl (E)-3-[4-[[2-(2-adamantyl)ethoxycarbonylamino]methyl]phenyl]prop-2-enoate?
methyl (E)-3-[4-[[2-(2-adamantyl)ethoxycarbonylamino]methyl]phenyl]prop-2-enoate has a molecular weight of 397.52 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-[[2-(2-adamantyl)ethoxycarbonylamino]methyl]phenyl]prop-2-enoate is sourced from PubChem (CID 67394896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).