methyl (E)-3-[2-hydroxy-3,6-dimethyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]prop-2-enoate

C19H27NO5 — CID 11337026

IUPACmethyl (E)-3-[2-hydroxy-3,6-dimethyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1c(C)c(CCNC(=O)OC(C)(C)C)cc(C)c1O
InChIInChI=1S/C19H27NO5/c1-12-11-14(9-10-20-18(23)25-19(3,4)5)13(2)15(17(12)22)7-8-16(21)24-6/h7-8,11,22H,9-10H2,1-6H3,(H,20,23)/b8-7+
InChIKeyBXPKTJMOAOVXTF-BQYQJAHWSA-N
MW349.43 g/mol
LogP3.26
Rot. Bonds5

About methyl (E)-3-[2-hydroxy-3,6-dimethyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]prop-2-enoate

methyl (E)-3-[2-hydroxy-3,6-dimethyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]prop-2-enoate (PubChem CID 11337026) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is methyl (E)-3-[2-hydroxy-3,6-dimethyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[2-hydroxy-3,6-dimethyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]prop-2-enoate
PubChem CID11337026
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Namemethyl (E)-3-[2-hydroxy-3,6-dimethyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1c(C)c(CCNC(=O)OC(C)(C)C)cc(C)c1O
InChIInChI=1S/C19H27NO5/c1-12-11-14(9-10-20-18(23)25-19(3,4)5)13(2)15(17(12)22)7-8-16(21)24-6/h7-8,11,22H,9-10H2,1-6H3,(H,20,23)/b8-7+
InChIKeyBXPKTJMOAOVXTF-BQYQJAHWSA-N
XLogP3.26
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]prop-2-enoate
CID 141484456
tert-butyl N-[2-(3,4-dimethoxy-2-methylphenyl)ethyl]carbamate
CID 142979716
tert-butyl N-(4-hydroxy-2,3,5-trimethylphenyl)carbamate
CID 22048539
1-O-methyl 4-O-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] but-2-enedioate
CID 123926751
tert-butyl N-[2-(4-bromo-3,5-dimethylphenyl)ethyl]carbamate
CID 86697210
2,4,6-trimethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzenesulfonic acid
CID 10132211
methyl 3-[3,4-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]propanoate
CID 135022691
tert-butyl N-[2-(7-methylquinolin-6-yl)ethyl]carbamate
CID 142472999
tert-butyl N-[2-(2-acetyl-5-hydroxy-4-methoxyphenyl)ethyl]carbamate
CID 167345934
methyl 3-(2,6-diethyl-4-methylphenyl)prop-2-enoate
CID 169479333
tert-butyl N-[2-[2-(2-hydroxyethyl)phenyl]ethyl]carbamate
CID 141182923
tert-butyl N-[2-(4-cyano-2,6-dimethylphenyl)ethyl]carbamate
CID 86663447

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[2-hydroxy-3,6-dimethyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[2-hydroxy-3,6-dimethyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]prop-2-enoate (CID 11337026) is methyl (E)-3-[2-hydroxy-3,6-dimethyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[2-hydroxy-3,6-dimethyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[2-hydroxy-3,6-dimethyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]prop-2-enoate is COC(=O)/C=C/c1c(C)c(CCNC(=O)OC(C)(C)C)cc(C)c1O.
What is the InChIKey of methyl (E)-3-[2-hydroxy-3,6-dimethyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]prop-2-enoate?
The InChIKey is BXPKTJMOAOVXTF-BQYQJAHWSA-N. The full InChI is InChI=1S/C19H27NO5/c1-12-11-14(9-10-20-18(23)25-19(3,4)5)13(2)15(17(12)22)7-8-16(21)24-6/h7-8,11,22H,9-10H2,1-6H3,(H,20,23)/b8-7+.
What are the key properties of methyl (E)-3-[2-hydroxy-3,6-dimethyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]prop-2-enoate?
methyl (E)-3-[2-hydroxy-3,6-dimethyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]prop-2-enoate has a molecular weight of 349.43 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[2-hydroxy-3,6-dimethyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]prop-2-enoate is sourced from PubChem (CID 11337026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).