tert-butyl (2S)-3-methyl-2-[(3S)-3-(oxan-4-yl)morpholin-4-yl]butanoate

C18H33NO4 — CID 178087088

IUPACtert-butyl (2S)-3-methyl-2-[(3S)-3-(oxan-4-yl)morpholin-4-yl]butanoate
SMILESCC(C)[C@@H](C(=O)OC(C)(C)C)N1CCOC[C@@H]1C1CCOCC1
InChIInChI=1S/C18H33NO4/c1-13(2)16(17(20)23-18(3,4)5)19-8-11-22-12-15(19)14-6-9-21-10-7-14/h13-16H,6-12H2,1-5H3/t15-,16+/m1/s1
InChIKeyJQSBLYNYULQZOX-CVEARBPZSA-N
MW327.46 g/mol
LogP2.48
Rot. Bonds4

About tert-butyl (2S)-3-methyl-2-[(3S)-3-(oxan-4-yl)morpholin-4-yl]butanoate

tert-butyl (2S)-3-methyl-2-[(3S)-3-(oxan-4-yl)morpholin-4-yl]butanoate (PubChem CID 178087088) has the molecular formula C18H33NO4 and a molecular weight of 327.46 g/mol. Its IUPAC name is tert-butyl (2S)-3-methyl-2-[(3S)-3-(oxan-4-yl)morpholin-4-yl]butanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-methyl-2-[(3S)-3-(oxan-4-yl)morpholin-4-yl]butanoate
PubChem CID178087088
Molecular FormulaC18H33NO4
Molecular Weight327.46 g/mol
Exact Mass327.24
IUPAC Nametert-butyl (2S)-3-methyl-2-[(3S)-3-(oxan-4-yl)morpholin-4-yl]butanoate
SMILESCC(C)[C@@H](C(=O)OC(C)(C)C)N1CCOC[C@@H]1C1CCOCC1
InChIInChI=1S/C18H33NO4/c1-13(2)16(17(20)23-18(3,4)5)19-8-11-22-12-15(19)14-6-9-21-10-7-14/h13-16H,6-12H2,1-5H3/t15-,16+/m1/s1
InChIKeyJQSBLYNYULQZOX-CVEARBPZSA-N
XLogP2.48
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.46
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2S)-2-[(2R)-2-[difluoro(oxan-4-yl)methyl]pyrrolidin-1-yl]-3-methylbutanoate
CID 178086973
tert-butyl (2S)-3-methyl-2-[(3R)-3-(pyridine-4-carbonyl)morpholin-4-yl]butanoate
CID 178086870
tert-butyl 2-bromo-2-[(3R)-3-methylmorpholin-4-yl]acetate
CID 155290587
tert-butyl 2-[3-(cyclopropylcarbamoyl)morpholin-4-yl]propanoate
CID 83101961
tert-butyl 2-(oxan-4-ylsulfanyl)propanoate
CID 66338662
tert-butyl (2R)-2-(morpholine-4-carbonylamino)propanoate
CID 80979649
tert-butyl 2-(1,4-oxazepan-4-yl)propanoate
CID 64687533
tert-butyl 4-hydroxy-2-methyl-5-morpholin-4-ylpentanoate
CID 121437761
tert-butyl (2S)-2-[(2S)-2-[2-(3-methoxyoxetan-3-yl)ethynyl]pyrrolidin-1-yl]-3-methylbutanoate
CID 178087108
tert-butyl 2-(oxiran-2-yl)propanoate
CID 138606951
tert-butyl 4-[1-(oxolan-3-yl)ethylamino]piperidine-1-carboxylate
CID 115677343
tert-butyl 2-amino-3-methylbutanoate;oxolane
CID 174650975

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-methyl-2-[(3S)-3-(oxan-4-yl)morpholin-4-yl]butanoate?
The IUPAC name of tert-butyl (2S)-3-methyl-2-[(3S)-3-(oxan-4-yl)morpholin-4-yl]butanoate (CID 178087088) is tert-butyl (2S)-3-methyl-2-[(3S)-3-(oxan-4-yl)morpholin-4-yl]butanoate.
What is the SMILES notation for tert-butyl (2S)-3-methyl-2-[(3S)-3-(oxan-4-yl)morpholin-4-yl]butanoate?
The canonical SMILES for tert-butyl (2S)-3-methyl-2-[(3S)-3-(oxan-4-yl)morpholin-4-yl]butanoate is CC(C)[C@@H](C(=O)OC(C)(C)C)N1CCOC[C@@H]1C1CCOCC1.
What is the InChIKey of tert-butyl (2S)-3-methyl-2-[(3S)-3-(oxan-4-yl)morpholin-4-yl]butanoate?
The InChIKey is JQSBLYNYULQZOX-CVEARBPZSA-N. The full InChI is InChI=1S/C18H33NO4/c1-13(2)16(17(20)23-18(3,4)5)19-8-11-22-12-15(19)14-6-9-21-10-7-14/h13-16H,6-12H2,1-5H3/t15-,16+/m1/s1.
What are the key properties of tert-butyl (2S)-3-methyl-2-[(3S)-3-(oxan-4-yl)morpholin-4-yl]butanoate?
tert-butyl (2S)-3-methyl-2-[(3S)-3-(oxan-4-yl)morpholin-4-yl]butanoate has a molecular weight of 327.46 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-methyl-2-[(3S)-3-(oxan-4-yl)morpholin-4-yl]butanoate is sourced from PubChem (CID 178087088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).