butan-2-yl 2-[(3-cyanophenyl)-hydroxymethyl]prop-2-enoate

C15H17NO3 — CID 165388576

IUPACbutan-2-yl 2-[(3-cyanophenyl)-hydroxymethyl]prop-2-enoate
SMILESC=C(C(=O)OC(C)CC)C(O)c1cccc(C#N)c1
InChIInChI=1S/C15H17NO3/c1-4-10(2)19-15(18)11(3)14(17)13-7-5-6-12(8-13)9-16/h5-8,10,14,17H,3-4H2,1-2H3
InChIKeyRBNOHNMEOOOWQX-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.49
Rot. Bonds5

About butan-2-yl 2-[(3-cyanophenyl)-hydroxymethyl]prop-2-enoate

butan-2-yl 2-[(3-cyanophenyl)-hydroxymethyl]prop-2-enoate (PubChem CID 165388576) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is butan-2-yl 2-[(3-cyanophenyl)-hydroxymethyl]prop-2-enoate.

Molecular Properties

Compound Namebutan-2-yl 2-[(3-cyanophenyl)-hydroxymethyl]prop-2-enoate
PubChem CID165388576
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Namebutan-2-yl 2-[(3-cyanophenyl)-hydroxymethyl]prop-2-enoate
SMILESC=C(C(=O)OC(C)CC)C(O)c1cccc(C#N)c1
InChIInChI=1S/C15H17NO3/c1-4-10(2)19-15(18)11(3)14(17)13-7-5-6-12(8-13)9-16/h5-8,10,14,17H,3-4H2,1-2H3
InChIKeyRBNOHNMEOOOWQX-UHFFFAOYSA-N
XLogP2.49
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.49
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

3-[(1R)-1-hydroxypropyl]benzonitrile
CID 71419733
1-(3-cyanophenyl)propyl (2S)-2-(methylamino)propanoate
CID 142791612
CID 155684922
CID 155684922
3-[2-(ethylamino)-1-hydroxypropyl]benzonitrile
CID 115481101
3-[1-(3-methylpentan-2-ylamino)ethyl]benzonitrile
CID 54950155
ethyl 2-amino-3-(3-cyanophenyl)-3-hydroxypropanoate
CID 66206752
tert-butyl 2-[(3-cyanophenyl)-fluoromethyl]prop-2-enoate
CID 165388586
(3-cyanophenyl)methyl 2-phenylpropanoate
CID 175581307
3-[(1S,2R)-1-amino-2-hydroxypropyl]benzonitrile;hydrochloride
CID 171267137
methyl 2-[hydroxy-[3-[3-(1-hydroxy-2-methoxycarbonylprop-2-enyl)phenyl]phenyl]methyl]prop-2-enoate
CID 15040466
2-(3-cyanophenyl)pentanoic acid
CID 83042428
3-cyano-N-(2-ethoxypropyl)benzamide
CID 113241599

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-[(3-cyanophenyl)-hydroxymethyl]prop-2-enoate?
The IUPAC name of butan-2-yl 2-[(3-cyanophenyl)-hydroxymethyl]prop-2-enoate (CID 165388576) is butan-2-yl 2-[(3-cyanophenyl)-hydroxymethyl]prop-2-enoate.
What is the SMILES notation for butan-2-yl 2-[(3-cyanophenyl)-hydroxymethyl]prop-2-enoate?
The canonical SMILES for butan-2-yl 2-[(3-cyanophenyl)-hydroxymethyl]prop-2-enoate is C=C(C(=O)OC(C)CC)C(O)c1cccc(C#N)c1.
What is the InChIKey of butan-2-yl 2-[(3-cyanophenyl)-hydroxymethyl]prop-2-enoate?
The InChIKey is RBNOHNMEOOOWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-4-10(2)19-15(18)11(3)14(17)13-7-5-6-12(8-13)9-16/h5-8,10,14,17H,3-4H2,1-2H3.
What are the key properties of butan-2-yl 2-[(3-cyanophenyl)-hydroxymethyl]prop-2-enoate?
butan-2-yl 2-[(3-cyanophenyl)-hydroxymethyl]prop-2-enoate has a molecular weight of 259.31 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2-[(3-cyanophenyl)-hydroxymethyl]prop-2-enoate is sourced from PubChem (CID 165388576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).