3-[3-[1-(2-methylpropoxycarbonylamino)ethyl]phenyl]prop-2-enoic acid

C16H21NO4 — CID 76906276

IUPAC3-[3-[1-(2-methylpropoxycarbonylamino)ethyl]phenyl]prop-2-enoic acid
SMILESCC(C)COC(=O)NC(C)c1cccc(C=CC(=O)O)c1
InChIInChI=1S/C16H21NO4/c1-11(2)10-21-16(20)17-12(3)14-6-4-5-13(9-14)7-8-15(18)19/h4-9,11-12H,10H2,1-3H3,(H,17,20)(H,18,19)
InChIKeySMCYSILNWCNEFK-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.23
Rot. Bonds6

About 3-[3-[1-(2-methylpropoxycarbonylamino)ethyl]phenyl]prop-2-enoic acid

3-[3-[1-(2-methylpropoxycarbonylamino)ethyl]phenyl]prop-2-enoic acid (PubChem CID 76906276) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-[3-[1-(2-methylpropoxycarbonylamino)ethyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[1-(2-methylpropoxycarbonylamino)ethyl]phenyl]prop-2-enoic acid
PubChem CID76906276
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name3-[3-[1-(2-methylpropoxycarbonylamino)ethyl]phenyl]prop-2-enoic acid
SMILESCC(C)COC(=O)NC(C)c1cccc(C=CC(=O)O)c1
InChIInChI=1S/C16H21NO4/c1-11(2)10-21-16(20)17-12(3)14-6-4-5-13(9-14)7-8-15(18)19/h4-9,11-12H,10H2,1-3H3,(H,17,20)(H,18,19)
InChIKeySMCYSILNWCNEFK-UHFFFAOYSA-N
XLogP3.23
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[1-(carbamoylamino)ethyl]phenyl]prop-2-enoic acid
CID 54971578
3-[3-[1-(propanoylamino)ethyl]phenyl]prop-2-enoic acid
CID 76907405
3-[3-[1-(3-methoxypropanoylamino)ethyl]phenyl]prop-2-enoic acid
CID 76946936
3-[3-[1-(pentanoylamino)ethyl]phenyl]prop-2-enoic acid
CID 76907436
3-[3-[1-(3,3-dimethylbutanoylamino)ethyl]phenyl]prop-2-enoic acid
CID 76907550
3-[3-[1-(2,2-dimethylbutanoylamino)ethyl]phenyl]prop-2-enoic acid
CID 76953568
3-[3-methyl-4-(2-methylpropoxycarbonylamino)phenyl]prop-2-enoic acid
CID 76906212
3-[3-(2-methylpropoxymethyl)phenyl]prop-2-enoic acid
CID 54974638
(E)-3-(3-pentan-3-ylphenyl)prop-2-enoic acid
CID 126760295
3-[3-(dimethoxymethyl)phenyl]prop-2-enoic acid
CID 67628017
3-[3-[1-(cyanomethylsulfonylamino)ethyl]phenyl]prop-2-enoic acid
CID 77072853
3-[3-[1-(oxolane-3-carbonylamino)ethyl]phenyl]prop-2-enoic acid
CID 76907581

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-(2-methylpropoxycarbonylamino)ethyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[1-(2-methylpropoxycarbonylamino)ethyl]phenyl]prop-2-enoic acid (CID 76906276) is 3-[3-[1-(2-methylpropoxycarbonylamino)ethyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[1-(2-methylpropoxycarbonylamino)ethyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[1-(2-methylpropoxycarbonylamino)ethyl]phenyl]prop-2-enoic acid is CC(C)COC(=O)NC(C)c1cccc(C=CC(=O)O)c1.
What is the InChIKey of 3-[3-[1-(2-methylpropoxycarbonylamino)ethyl]phenyl]prop-2-enoic acid?
The InChIKey is SMCYSILNWCNEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-11(2)10-21-16(20)17-12(3)14-6-4-5-13(9-14)7-8-15(18)19/h4-9,11-12H,10H2,1-3H3,(H,17,20)(H,18,19).
What are the key properties of 3-[3-[1-(2-methylpropoxycarbonylamino)ethyl]phenyl]prop-2-enoic acid?
3-[3-[1-(2-methylpropoxycarbonylamino)ethyl]phenyl]prop-2-enoic acid has a molecular weight of 291.35 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-(2-methylpropoxycarbonylamino)ethyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76906276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).