tert-butyl (3S)-3-methyl-4-[(E)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]piperazine-1-carboxylate

C25H31N3O4 — CID 166189563

IUPACtert-butyl (3S)-3-methyl-4-[(E)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]piperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)/C=C/c1ccc(OCc2cccnc2)cc1
InChIInChI=1S/C25H31N3O4/c1-19-17-27(24(30)32-25(2,3)4)14-15-28(19)23(29)12-9-20-7-10-22(11-8-20)31-18-21-6-5-13-26-16-21/h5-13,16,19H,14-15,17-18H2,1-4H3/b12-9+/t19-/m0/s1
InChIKeyRSPLIKVXQISJDA-DLENHJPASA-N
MW437.54 g/mol
LogP4.14
Rot. Bonds5

About tert-butyl (3S)-3-methyl-4-[(E)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]piperazine-1-carboxylate

tert-butyl (3S)-3-methyl-4-[(E)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]piperazine-1-carboxylate (PubChem CID 166189563) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is tert-butyl (3S)-3-methyl-4-[(E)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-methyl-4-[(E)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]piperazine-1-carboxylate
PubChem CID166189563
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC Nametert-butyl (3S)-3-methyl-4-[(E)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]piperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)/C=C/c1ccc(OCc2cccnc2)cc1
InChIInChI=1S/C25H31N3O4/c1-19-17-27(24(30)32-25(2,3)4)14-15-28(19)23(29)12-9-20-7-10-22(11-8-20)31-18-21-6-5-13-26-16-21/h5-13,16,19H,14-15,17-18H2,1-4H3/b12-9+/t19-/m0/s1
InChIKeyRSPLIKVXQISJDA-DLENHJPASA-N
XLogP4.14
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-1-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-en-1-one
CID 97449994
tert-butyl 4-[3-(6-chloro-3-pyridinyl)prop-2-enoyl]-3-pyridin-3-ylpiperazine-1-carboxylate
CID 126810759
(E)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-en-1-one
CID 55917404
N-(4-methylcyclohexyl)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide
CID 72689163
tert-butyl (3R)-3-[methyl(pyridin-3-ylmethyl)amino]pyrrolidine-1-carboxylate
CID 71647429
tert-butyl 3-(2-pyridin-3-ylacetyl)pyrrolidine-1-carboxylate
CID 107092081
tert-butyl (3S)-3-methyl-4-(2-thiophen-3-ylacetyl)piperazine-1-carboxylate
CID 97176946
tert-butyl (3S)-3-[2-(pyridin-3-ylmethoxy)ethyl]piperidine-1-carboxylate
CID 97172197
tert-butyl 4-[2-(4-chlorophenyl)acetyl]-3-methylpiperazine-1-carboxylate
CID 75631900
tert-butyl 3-(pyridin-3-ylmethylamino)pyrrolidine-1-carboxylate
CID 71629688
4-O-tert-butyl 1-O-(4-fluorophenyl) (2S)-2-(pyridin-3-yloxymethyl)piperazine-1,4-dicarboxylate
CID 89313286
benzyl (3S)-3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperazine-1-carboxylate
CID 68818466

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-methyl-4-[(E)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-methyl-4-[(E)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]piperazine-1-carboxylate (CID 166189563) is tert-butyl (3S)-3-methyl-4-[(E)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-methyl-4-[(E)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-methyl-4-[(E)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]piperazine-1-carboxylate is C[C@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)/C=C/c1ccc(OCc2cccnc2)cc1.
What is the InChIKey of tert-butyl (3S)-3-methyl-4-[(E)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]piperazine-1-carboxylate?
The InChIKey is RSPLIKVXQISJDA-DLENHJPASA-N. The full InChI is InChI=1S/C25H31N3O4/c1-19-17-27(24(30)32-25(2,3)4)14-15-28(19)23(29)12-9-20-7-10-22(11-8-20)31-18-21-6-5-13-26-16-21/h5-13,16,19H,14-15,17-18H2,1-4H3/b12-9+/t19-/m0/s1.
What are the key properties of tert-butyl (3S)-3-methyl-4-[(E)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]piperazine-1-carboxylate?
tert-butyl (3S)-3-methyl-4-[(E)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]piperazine-1-carboxylate has a molecular weight of 437.54 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-methyl-4-[(E)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]piperazine-1-carboxylate is sourced from PubChem (CID 166189563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).