tert-butyl (E)-3-amino-3-(5-phenylmethoxy-3-pyridinyl)prop-2-enoate

C19H22N2O3 — CID 71259022

IUPACtert-butyl (E)-3-amino-3-(5-phenylmethoxy-3-pyridinyl)prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C(/N)c1cncc(OCc2ccccc2)c1
InChIInChI=1S/C19H22N2O3/c1-19(2,3)24-18(22)10-17(20)15-9-16(12-21-11-15)23-13-14-7-5-4-6-8-14/h4-12H,13,20H2,1-3H3/b17-10+
InChIKeyDGUFJEJCBWPIDT-LICLKQGHSA-N
MW326.40 g/mol
LogP3.30
Rot. Bonds5

About tert-butyl (E)-3-amino-3-(5-phenylmethoxy-3-pyridinyl)prop-2-enoate

tert-butyl (E)-3-amino-3-(5-phenylmethoxy-3-pyridinyl)prop-2-enoate (PubChem CID 71259022) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is tert-butyl (E)-3-amino-3-(5-phenylmethoxy-3-pyridinyl)prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-amino-3-(5-phenylmethoxy-3-pyridinyl)prop-2-enoate
PubChem CID71259022
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Nametert-butyl (E)-3-amino-3-(5-phenylmethoxy-3-pyridinyl)prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C(/N)c1cncc(OCc2ccccc2)c1
InChIInChI=1S/C19H22N2O3/c1-19(2,3)24-18(22)10-17(20)15-9-16(12-21-11-15)23-13-14-7-5-4-6-8-14/h4-12H,13,20H2,1-3H3/b17-10+
InChIKeyDGUFJEJCBWPIDT-LICLKQGHSA-N
XLogP3.30
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-5-phenylmethoxypyridine-3-carboxamide
CID 123214761
methyl 5-phenylmethoxypyridine-3-carboxylate
CID 57421820
tert-butyl 3-amino-3-(5-phenylmethoxy-3-pyridinyl)propanoate
CID 78058335
5-[(3-methoxyphenyl)methoxy]pyridine-3-carboxylic acid
CID 63852197
tert-butyl 2-(azetidin-2-yl)-2-hydroxyacetate;tert-butyl 2-[(2S)-azetidin-2-yl]-2-[(5-phenylmethoxy-3-pyridinyl)oxy]acetate
CID 67592458
tert-butyl N-[5-(phenylmethoxycarbamoyl)-3-pyridinyl]carbamate
CID 164753912
5-phenylmethoxypyridin-3-amine
CID 22989735
methyl (E)-3-[(1R,2S)-2-(5-phenylmethoxy-3-pyridinyl)cyclopropyl]prop-2-enoate
CID 71746220
tert-butyl N-(2-hydroxy-4-phenylmethoxyphenyl)carbamate
CID 58020516
5-[[3-(trifluoromethyl)phenyl]methoxy]pyridine-3-carboxylic acid
CID 63851691
tert-butyl 3-[6-phenylmethoxy-5-(trifluoromethyl)-3-pyridinyl]prop-2-enoate
CID 167442855
3-(2-methoxyethoxy)-5-phenylmethoxybenzoic acid
CID 21250893

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-amino-3-(5-phenylmethoxy-3-pyridinyl)prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-amino-3-(5-phenylmethoxy-3-pyridinyl)prop-2-enoate (CID 71259022) is tert-butyl (E)-3-amino-3-(5-phenylmethoxy-3-pyridinyl)prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-amino-3-(5-phenylmethoxy-3-pyridinyl)prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-amino-3-(5-phenylmethoxy-3-pyridinyl)prop-2-enoate is CC(C)(C)OC(=O)/C=C(/N)c1cncc(OCc2ccccc2)c1.
What is the InChIKey of tert-butyl (E)-3-amino-3-(5-phenylmethoxy-3-pyridinyl)prop-2-enoate?
The InChIKey is DGUFJEJCBWPIDT-LICLKQGHSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-19(2,3)24-18(22)10-17(20)15-9-16(12-21-11-15)23-13-14-7-5-4-6-8-14/h4-12H,13,20H2,1-3H3/b17-10+.
What are the key properties of tert-butyl (E)-3-amino-3-(5-phenylmethoxy-3-pyridinyl)prop-2-enoate?
tert-butyl (E)-3-amino-3-(5-phenylmethoxy-3-pyridinyl)prop-2-enoate has a molecular weight of 326.40 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-amino-3-(5-phenylmethoxy-3-pyridinyl)prop-2-enoate is sourced from PubChem (CID 71259022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).