tert-butyl 2-[hydroxy-(3-nitrophenyl)methyl]prop-2-enoate

C14H17NO5 — CID 101468909

IUPACtert-butyl 2-[hydroxy-(3-nitrophenyl)methyl]prop-2-enoate
SMILESC=C(C(=O)OC(C)(C)C)C(O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H17NO5/c1-9(13(17)20-14(2,3)4)12(16)10-6-5-7-11(8-10)15(18)19/h5-8,12,16H,1H2,2-4H3
InChIKeyFJONZRCSQLWIDT-UHFFFAOYSA-N
MW279.29 g/mol
LogP2.53
Rot. Bonds4

About tert-butyl 2-[hydroxy-(3-nitrophenyl)methyl]prop-2-enoate

tert-butyl 2-[hydroxy-(3-nitrophenyl)methyl]prop-2-enoate (PubChem CID 101468909) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is tert-butyl 2-[hydroxy-(3-nitrophenyl)methyl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl 2-[hydroxy-(3-nitrophenyl)methyl]prop-2-enoate
PubChem CID101468909
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Nametert-butyl 2-[hydroxy-(3-nitrophenyl)methyl]prop-2-enoate
SMILESC=C(C(=O)OC(C)(C)C)C(O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H17NO5/c1-9(13(17)20-14(2,3)4)12(16)10-6-5-7-11(8-10)15(18)19/h5-8,12,16H,1H2,2-4H3
InChIKeyFJONZRCSQLWIDT-UHFFFAOYSA-N
XLogP2.53
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 2-[hydroxy-(3-nitrophenyl)methyl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methylpropyl 2-[hydroxy-(3-nitrophenyl)methyl]prop-2-enoate
CID 165388366
tert-butyl 2-[hydroxy-(3-methylphenyl)methyl]prop-2-enoate
CID 165388399
butyl 2-[(S)-hydroxy-(3-nitrophenyl)methyl]prop-2-enoate
CID 102523354
2-hydroxy-2-(3-nitrophenyl)acetate
CID 19968019
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(S)-hydroxy-(3-nitrophenyl)methyl]prop-2-enoate
CID 11961806
2-methoxy-N,2-dimethyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 103029241
propan-2-yl 2-[fluoro-(3-nitrophenyl)methyl]prop-2-enoate
CID 165388601
tert-butyl N-[2-fluoro-2-(3-nitrophenyl)ethyl]carbamate
CID 175061455
(1S,2R)-1-amino-1-(3-nitrophenyl)propan-2-ol
CID 130639568
methyl 2-[hydroxy-[3-[3-(1-hydroxy-2-methoxycarbonylprop-2-enyl)phenyl]phenyl]methyl]prop-2-enoate
CID 15040466
tert-butyl N-[3-[1-(3-nitrophenyl)ethylamino]propyl]carbamate
CID 103716878
(1S)-3-methoxy-1-(3-nitrophenyl)but-3-en-1-ol
CID 101169098

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[hydroxy-(3-nitrophenyl)methyl]prop-2-enoate?
The IUPAC name of tert-butyl 2-[hydroxy-(3-nitrophenyl)methyl]prop-2-enoate (CID 101468909) is tert-butyl 2-[hydroxy-(3-nitrophenyl)methyl]prop-2-enoate.
What is the SMILES notation for tert-butyl 2-[hydroxy-(3-nitrophenyl)methyl]prop-2-enoate?
The canonical SMILES for tert-butyl 2-[hydroxy-(3-nitrophenyl)methyl]prop-2-enoate is C=C(C(=O)OC(C)(C)C)C(O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of tert-butyl 2-[hydroxy-(3-nitrophenyl)methyl]prop-2-enoate?
The InChIKey is FJONZRCSQLWIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-9(13(17)20-14(2,3)4)12(16)10-6-5-7-11(8-10)15(18)19/h5-8,12,16H,1H2,2-4H3.
What are the key properties of tert-butyl 2-[hydroxy-(3-nitrophenyl)methyl]prop-2-enoate?
tert-butyl 2-[hydroxy-(3-nitrophenyl)methyl]prop-2-enoate has a molecular weight of 279.29 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[hydroxy-(3-nitrophenyl)methyl]prop-2-enoate is sourced from PubChem (CID 101468909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).