tert-butyl 2-[2-[[(3S)-6-(aminomethyl)-3-methyl-2,4-dihydropyran-3-yl]amino]-2-oxoethyl]morpholine-4-carboxylate

C18H31N3O5 — CID 163539373

IUPACtert-butyl 2-[2-[[(3S)-6-(aminomethyl)-3-methyl-2,4-dihydropyran-3-yl]amino]-2-oxoethyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC(CC(=O)N[C@@]2(C)CC=C(CN)OC2)C1
InChIInChI=1S/C18H31N3O5/c1-17(2,3)26-16(23)21-7-8-24-14(11-21)9-15(22)20-18(4)6-5-13(10-19)25-12-18/h5,14H,6-12,19H2,1-4H3,(H,20,22)/t14?,18-/m0/s1
InChIKeyDZUDOGHETGWWDA-IBYPIGCZSA-N
MW369.46 g/mol
LogP1.15
Rot. Bonds4

About tert-butyl 2-[2-[[(3S)-6-(aminomethyl)-3-methyl-2,4-dihydropyran-3-yl]amino]-2-oxoethyl]morpholine-4-carboxylate

tert-butyl 2-[2-[[(3S)-6-(aminomethyl)-3-methyl-2,4-dihydropyran-3-yl]amino]-2-oxoethyl]morpholine-4-carboxylate (PubChem CID 163539373) has the molecular formula C18H31N3O5 and a molecular weight of 369.46 g/mol. Its IUPAC name is tert-butyl 2-[2-[[(3S)-6-(aminomethyl)-3-methyl-2,4-dihydropyran-3-yl]amino]-2-oxoethyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-[[(3S)-6-(aminomethyl)-3-methyl-2,4-dihydropyran-3-yl]amino]-2-oxoethyl]morpholine-4-carboxylate
PubChem CID163539373
Molecular FormulaC18H31N3O5
Molecular Weight369.46 g/mol
Exact Mass369.23
IUPAC Nametert-butyl 2-[2-[[(3S)-6-(aminomethyl)-3-methyl-2,4-dihydropyran-3-yl]amino]-2-oxoethyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC(CC(=O)N[C@@]2(C)CC=C(CN)OC2)C1
InChIInChI=1S/C18H31N3O5/c1-17(2,3)26-16(23)21-7-8-24-14(11-21)9-15(22)20-18(4)6-5-13(10-19)25-12-18/h5,14H,6-12,19H2,1-4H3,(H,20,22)/t14?,18-/m0/s1
InChIKeyDZUDOGHETGWWDA-IBYPIGCZSA-N
XLogP1.15
TPSA103.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[[(3S)-6-(aminomethyl)-3-methyl-2,4-dihydropyran-3-yl]amino]-2-oxoethyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl 2-[2-[[(3S)-6-(aminomethyl)-3-methyl-2,4-dihydropyran-3-yl]amino]-2-oxoethyl]morpholine-4-carboxylate (CID 163539373) is tert-butyl 2-[2-[[(3S)-6-(aminomethyl)-3-methyl-2,4-dihydropyran-3-yl]amino]-2-oxoethyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-[[(3S)-6-(aminomethyl)-3-methyl-2,4-dihydropyran-3-yl]amino]-2-oxoethyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 2-[2-[[(3S)-6-(aminomethyl)-3-methyl-2,4-dihydropyran-3-yl]amino]-2-oxoethyl]morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCOC(CC(=O)N[C@@]2(C)CC=C(CN)OC2)C1.
What is the InChIKey of tert-butyl 2-[2-[[(3S)-6-(aminomethyl)-3-methyl-2,4-dihydropyran-3-yl]amino]-2-oxoethyl]morpholine-4-carboxylate?
The InChIKey is DZUDOGHETGWWDA-IBYPIGCZSA-N. The full InChI is InChI=1S/C18H31N3O5/c1-17(2,3)26-16(23)21-7-8-24-14(11-21)9-15(22)20-18(4)6-5-13(10-19)25-12-18/h5,14H,6-12,19H2,1-4H3,(H,20,22)/t14?,18-/m0/s1.
What are the key properties of tert-butyl 2-[2-[[(3S)-6-(aminomethyl)-3-methyl-2,4-dihydropyran-3-yl]amino]-2-oxoethyl]morpholine-4-carboxylate?
tert-butyl 2-[2-[[(3S)-6-(aminomethyl)-3-methyl-2,4-dihydropyran-3-yl]amino]-2-oxoethyl]morpholine-4-carboxylate has a molecular weight of 369.46 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[[(3S)-6-(aminomethyl)-3-methyl-2,4-dihydropyran-3-yl]amino]-2-oxoethyl]morpholine-4-carboxylate is sourced from PubChem (CID 163539373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).