tert-butyl (3S)-3-[(5-methoxycarbonyl-2,3-dihydropyridin-2-yl)oxymethyl]piperazine-1-carboxylate

C17H27N3O5 — CID 70279282

IUPACtert-butyl (3S)-3-[(5-methoxycarbonyl-2,3-dihydropyridin-2-yl)oxymethyl]piperazine-1-carboxylate
SMILESCOC(=O)C1=CCC(OC[C@@H]2CN(C(=O)OC(C)(C)C)CCN2)N=C1
InChIInChI=1S/C17H27N3O5/c1-17(2,3)25-16(22)20-8-7-18-13(10-20)11-24-14-6-5-12(9-19-14)15(21)23-4/h5,9,13-14,18H,6-8,10-11H2,1-4H3/t13-,14?/m0/s1
InChIKeyRFJGCOUSJRQHJH-LSLKUGRBSA-N
MW353.42 g/mol
LogP1.11
Rot. Bonds4

About tert-butyl (3S)-3-[(5-methoxycarbonyl-2,3-dihydropyridin-2-yl)oxymethyl]piperazine-1-carboxylate

tert-butyl (3S)-3-[(5-methoxycarbonyl-2,3-dihydropyridin-2-yl)oxymethyl]piperazine-1-carboxylate (PubChem CID 70279282) has the molecular formula C17H27N3O5 and a molecular weight of 353.42 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(5-methoxycarbonyl-2,3-dihydropyridin-2-yl)oxymethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(5-methoxycarbonyl-2,3-dihydropyridin-2-yl)oxymethyl]piperazine-1-carboxylate
PubChem CID70279282
Molecular FormulaC17H27N3O5
Molecular Weight353.42 g/mol
Exact Mass353.20
IUPAC Nametert-butyl (3S)-3-[(5-methoxycarbonyl-2,3-dihydropyridin-2-yl)oxymethyl]piperazine-1-carboxylate
SMILESCOC(=O)C1=CCC(OC[C@@H]2CN(C(=O)OC(C)(C)C)CCN2)N=C1
InChIInChI=1S/C17H27N3O5/c1-17(2,3)25-16(22)20-8-7-18-13(10-20)11-24-14-6-5-12(9-19-14)15(21)23-4/h5,9,13-14,18H,6-8,10-11H2,1-4H3/t13-,14?/m0/s1
InChIKeyRFJGCOUSJRQHJH-LSLKUGRBSA-N
XLogP1.11
TPSA89.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (3S)-3-[(5-methoxycarbonyl-2,3-dihydropyridin-2-yl)oxymethyl]piperazine-1-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(5-methoxycarbonyl-2,3-dihydropyridin-2-yl)oxymethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(5-methoxycarbonyl-2,3-dihydropyridin-2-yl)oxymethyl]piperazine-1-carboxylate (CID 70279282) is tert-butyl (3S)-3-[(5-methoxycarbonyl-2,3-dihydropyridin-2-yl)oxymethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(5-methoxycarbonyl-2,3-dihydropyridin-2-yl)oxymethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(5-methoxycarbonyl-2,3-dihydropyridin-2-yl)oxymethyl]piperazine-1-carboxylate is COC(=O)C1=CCC(OC[C@@H]2CN(C(=O)OC(C)(C)C)CCN2)N=C1.
What is the InChIKey of tert-butyl (3S)-3-[(5-methoxycarbonyl-2,3-dihydropyridin-2-yl)oxymethyl]piperazine-1-carboxylate?
The InChIKey is RFJGCOUSJRQHJH-LSLKUGRBSA-N. The full InChI is InChI=1S/C17H27N3O5/c1-17(2,3)25-16(22)20-8-7-18-13(10-20)11-24-14-6-5-12(9-19-14)15(21)23-4/h5,9,13-14,18H,6-8,10-11H2,1-4H3/t13-,14?/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(5-methoxycarbonyl-2,3-dihydropyridin-2-yl)oxymethyl]piperazine-1-carboxylate?
tert-butyl (3S)-3-[(5-methoxycarbonyl-2,3-dihydropyridin-2-yl)oxymethyl]piperazine-1-carboxylate has a molecular weight of 353.42 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(5-methoxycarbonyl-2,3-dihydropyridin-2-yl)oxymethyl]piperazine-1-carboxylate is sourced from PubChem (CID 70279282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).