1-[(2-methyl-5-propan-2-ylphenoxy)carbonylamino]ethyl prop-2-enoate

C16H21NO4 — CID 89069181

IUPAC1-[(2-methyl-5-propan-2-ylphenoxy)carbonylamino]ethyl prop-2-enoate
SMILESC=CC(=O)OC(C)NC(=O)Oc1cc(C(C)C)ccc1C
InChIInChI=1S/C16H21NO4/c1-6-15(18)20-12(5)17-16(19)21-14-9-13(10(2)3)8-7-11(14)4/h6-10,12H,1H2,2-5H3,(H,17,19)
InChIKeyKRMCDUVOLZVDHF-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.28
Rot. Bonds5

About 1-[(2-methyl-5-propan-2-ylphenoxy)carbonylamino]ethyl prop-2-enoate

1-[(2-methyl-5-propan-2-ylphenoxy)carbonylamino]ethyl prop-2-enoate (PubChem CID 89069181) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-[(2-methyl-5-propan-2-ylphenoxy)carbonylamino]ethyl prop-2-enoate.

Molecular Properties

Compound Name1-[(2-methyl-5-propan-2-ylphenoxy)carbonylamino]ethyl prop-2-enoate
PubChem CID89069181
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name1-[(2-methyl-5-propan-2-ylphenoxy)carbonylamino]ethyl prop-2-enoate
SMILESC=CC(=O)OC(C)NC(=O)Oc1cc(C(C)C)ccc1C
InChIInChI=1S/C16H21NO4/c1-6-15(18)20-12(5)17-16(19)21-14-9-13(10(2)3)8-7-11(14)4/h6-10,12H,1H2,2-5H3,(H,17,19)
InChIKeyKRMCDUVOLZVDHF-UHFFFAOYSA-N
XLogP3.28
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2-methyl-5-propan-2-ylphenyl) hydrogen carbonate
CID 165362768
[5-(1-isocyanatoethyl)-2-methylphenyl] prop-2-enoate
CID 141494984
(2-methyl-5-propan-2-ylphenyl) N-[4-(trifluoromethyl)phenyl]carbamate
CID 134150498
(2-methyl-5-propan-2-ylphenyl) 2-aminoacetate;hydrochloride
CID 140833472
2-(2-methyl-5-propan-2-ylphenoxy)-N-propan-2-ylacetamide
CID 78906214
(2-methyl-5-propan-2-ylphenyl) 4-chlorobenzoate
CID 836524
N-methyl-2-(2-methyl-5-propan-2-ylphenoxy)propanamide
CID 47115044
(4-butan-2-yl-2-methylphenyl) prop-2-enoate
CID 23528168
ethyl-dimethyl-[2-(2-methyl-5-propan-2-ylphenoxy)-2-oxoethyl]azanium
CID 163265203
1-(carbamoylamino)ethyl prop-2-enoate
CID 22146186
[2-(2-methyl-5-propan-2-ylphenoxy)-2-oxoethyl] 3,5-dihydroxybenzoate
CID 177377379
(2-methyl-5-propan-2-ylphenyl) 2-(2-methoxy-4-prop-2-enylphenoxy)acetate
CID 142294967

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyl-5-propan-2-ylphenoxy)carbonylamino]ethyl prop-2-enoate?
The IUPAC name of 1-[(2-methyl-5-propan-2-ylphenoxy)carbonylamino]ethyl prop-2-enoate (CID 89069181) is 1-[(2-methyl-5-propan-2-ylphenoxy)carbonylamino]ethyl prop-2-enoate.
What is the SMILES notation for 1-[(2-methyl-5-propan-2-ylphenoxy)carbonylamino]ethyl prop-2-enoate?
The canonical SMILES for 1-[(2-methyl-5-propan-2-ylphenoxy)carbonylamino]ethyl prop-2-enoate is C=CC(=O)OC(C)NC(=O)Oc1cc(C(C)C)ccc1C.
What is the InChIKey of 1-[(2-methyl-5-propan-2-ylphenoxy)carbonylamino]ethyl prop-2-enoate?
The InChIKey is KRMCDUVOLZVDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-6-15(18)20-12(5)17-16(19)21-14-9-13(10(2)3)8-7-11(14)4/h6-10,12H,1H2,2-5H3,(H,17,19).
What are the key properties of 1-[(2-methyl-5-propan-2-ylphenoxy)carbonylamino]ethyl prop-2-enoate?
1-[(2-methyl-5-propan-2-ylphenoxy)carbonylamino]ethyl prop-2-enoate has a molecular weight of 291.35 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyl-5-propan-2-ylphenoxy)carbonylamino]ethyl prop-2-enoate is sourced from PubChem (CID 89069181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).