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

C14H17NO5 — CID 102523354

IUPACbutyl 2-[(S)-hydroxy-(3-nitrophenyl)methyl]prop-2-enoate
SMILESC=C(C(=O)OCCCC)[C@@H](O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H17NO5/c1-3-4-8-20-14(17)10(2)13(16)11-6-5-7-12(9-11)15(18)19/h5-7,9,13,16H,2-4,8H2,1H3/t13-/m1/s1
InChIKeyUGLLWOHIAJAIDX-CYBMUJFWSA-N
MW279.29 g/mol
LogP2.53
Rot. Bonds7

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

butyl 2-[(S)-hydroxy-(3-nitrophenyl)methyl]prop-2-enoate (PubChem CID 102523354) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is butyl 2-[(S)-hydroxy-(3-nitrophenyl)methyl]prop-2-enoate.

Molecular Properties

Compound Namebutyl 2-[(S)-hydroxy-(3-nitrophenyl)methyl]prop-2-enoate
PubChem CID102523354
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Namebutyl 2-[(S)-hydroxy-(3-nitrophenyl)methyl]prop-2-enoate
SMILESC=C(C(=O)OCCCC)[C@@H](O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H17NO5/c1-3-4-8-20-14(17)10(2)13(16)11-6-5-7-12(9-11)15(18)19/h5-7,9,13,16H,2-4,8H2,1H3/t13-/m1/s1
InChIKeyUGLLWOHIAJAIDX-CYBMUJFWSA-N
XLogP2.53
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methylpropyl 2-[hydroxy-(3-nitrophenyl)methyl]prop-2-enoate
CID 165388366
tert-butyl 2-[hydroxy-(3-nitrophenyl)methyl]prop-2-enoate
CID 101468909
tetrahexyl 3-(3-nitrophenyl)-1,5-dioxopentane-1,2,4,5-tetracarboxylate
CID 21401549
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(S)-hydroxy-(3-nitrophenyl)methyl]prop-2-enoate
CID 11961806
2-hydroxy-2-(3-nitrophenyl)acetate
CID 19968019
2-(3-nitrophenyl)heptanoic acid
CID 22640684
2-(3-nitrophenyl)pentanamide
CID 142403572
propan-2-yl 2-[fluoro-(3-nitrophenyl)methyl]prop-2-enoate
CID 165388601
(1S)-3-methoxy-1-(3-nitrophenyl)but-3-en-1-ol
CID 101169098
1-(3-nitrophenyl)butan-1-amine
CID 43200371
(1S)-2-amino-1-(3-nitrophenyl)ethanol
CID 55264567
(R)-(4-ethoxyphenyl)-(3-nitrophenyl)methanol
CID 100803960

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(S)-hydroxy-(3-nitrophenyl)methyl]prop-2-enoate?
The IUPAC name of butyl 2-[(S)-hydroxy-(3-nitrophenyl)methyl]prop-2-enoate (CID 102523354) is butyl 2-[(S)-hydroxy-(3-nitrophenyl)methyl]prop-2-enoate.
What is the SMILES notation for butyl 2-[(S)-hydroxy-(3-nitrophenyl)methyl]prop-2-enoate?
The canonical SMILES for butyl 2-[(S)-hydroxy-(3-nitrophenyl)methyl]prop-2-enoate is C=C(C(=O)OCCCC)[C@@H](O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of butyl 2-[(S)-hydroxy-(3-nitrophenyl)methyl]prop-2-enoate?
The InChIKey is UGLLWOHIAJAIDX-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H17NO5/c1-3-4-8-20-14(17)10(2)13(16)11-6-5-7-12(9-11)15(18)19/h5-7,9,13,16H,2-4,8H2,1H3/t13-/m1/s1.
What are the key properties of butyl 2-[(S)-hydroxy-(3-nitrophenyl)methyl]prop-2-enoate?
butyl 2-[(S)-hydroxy-(3-nitrophenyl)methyl]prop-2-enoate has a molecular weight of 279.29 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(S)-hydroxy-(3-nitrophenyl)methyl]prop-2-enoate is sourced from PubChem (CID 102523354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).