tert-butyl (3R,5S)-3-(morpholine-4-carbonyl)-5-(2-sulfanylpropylamino)piperidine-1-carboxylate

C18H33N3O4S — CID 151062802

IUPACtert-butyl (3R,5S)-3-(morpholine-4-carbonyl)-5-(2-sulfanylpropylamino)piperidine-1-carboxylate
SMILESCC(S)CN[C@H]1C[C@@H](C(=O)N2CCOCC2)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H33N3O4S/c1-13(26)10-19-15-9-14(16(22)20-5-7-24-8-6-20)11-21(12-15)17(23)25-18(2,3)4/h13-15,19,26H,5-12H2,1-4H3/t13?,14-,15+/m1/s1
InChIKeyMGNHAYBPPKVELM-DMJDIKPUSA-N
MW387.55 g/mol
LogP1.38
Rot. Bonds4

About tert-butyl (3R,5S)-3-(morpholine-4-carbonyl)-5-(2-sulfanylpropylamino)piperidine-1-carboxylate

tert-butyl (3R,5S)-3-(morpholine-4-carbonyl)-5-(2-sulfanylpropylamino)piperidine-1-carboxylate (PubChem CID 151062802) has the molecular formula C18H33N3O4S and a molecular weight of 387.55 g/mol. Its IUPAC name is tert-butyl (3R,5S)-3-(morpholine-4-carbonyl)-5-(2-sulfanylpropylamino)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,5S)-3-(morpholine-4-carbonyl)-5-(2-sulfanylpropylamino)piperidine-1-carboxylate
PubChem CID151062802
Molecular FormulaC18H33N3O4S
Molecular Weight387.55 g/mol
Exact Mass387.22
IUPAC Nametert-butyl (3R,5S)-3-(morpholine-4-carbonyl)-5-(2-sulfanylpropylamino)piperidine-1-carboxylate
SMILESCC(S)CN[C@H]1C[C@@H](C(=O)N2CCOCC2)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H33N3O4S/c1-13(26)10-19-15-9-14(16(22)20-5-7-24-8-6-20)11-21(12-15)17(23)25-18(2,3)4/h13-15,19,26H,5-12H2,1-4H3/t13?,14-,15+/m1/s1
InChIKeyMGNHAYBPPKVELM-DMJDIKPUSA-N
XLogP1.38
TPSA71.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S,5R)-3-(2-methylpropylamino)-5-(morpholine-4-carbonyl)piperidine-1-carboxylate
CID 59356577
tert-butyl (3R,5S)-3-(morpholine-4-carbonyl)-5-(propylamino)piperidine-1-carboxylate
CID 58355640
tert-butyl 3-(morpholine-4-carbonylamino)azetidine-1-carboxylate
CID 171991186
tert-butyl 3-[(4-methyl-2-morpholin-4-ylpentyl)amino]azetidine-1-carboxylate
CID 113231791
tert-butyl 3-(piperidine-1-carbonyl)azetidine-1-carboxylate
CID 166469666
tert-butyl 3-(acetyloxymethyl)-5-(2-methylpropylamino)piperidine-1-carboxylate
CID 59625593
CID 132577907
CID 132577907
tert-butyl (3R)-3-(2-methylpropylamino)piperidine-1-carboxylate
CID 53256504
(3S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-morpholin-4-ylpiperidine-3-carboxylic acid
CID 125457367
tert-butyl 3-[1-(oxan-4-yl)ethylamino]pyrrolidine-1-carboxylate
CID 103783530
tert-butyl 3-(2-ethylbutylamino)azepane-1-carboxylate
CID 107249438
tert-butyl 3-[[N'-methyl-N-(2-methyl-3-morpholin-4-ylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109467463

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,5S)-3-(morpholine-4-carbonyl)-5-(2-sulfanylpropylamino)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,5S)-3-(morpholine-4-carbonyl)-5-(2-sulfanylpropylamino)piperidine-1-carboxylate (CID 151062802) is tert-butyl (3R,5S)-3-(morpholine-4-carbonyl)-5-(2-sulfanylpropylamino)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,5S)-3-(morpholine-4-carbonyl)-5-(2-sulfanylpropylamino)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,5S)-3-(morpholine-4-carbonyl)-5-(2-sulfanylpropylamino)piperidine-1-carboxylate is CC(S)CN[C@H]1C[C@@H](C(=O)N2CCOCC2)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3R,5S)-3-(morpholine-4-carbonyl)-5-(2-sulfanylpropylamino)piperidine-1-carboxylate?
The InChIKey is MGNHAYBPPKVELM-DMJDIKPUSA-N. The full InChI is InChI=1S/C18H33N3O4S/c1-13(26)10-19-15-9-14(16(22)20-5-7-24-8-6-20)11-21(12-15)17(23)25-18(2,3)4/h13-15,19,26H,5-12H2,1-4H3/t13?,14-,15+/m1/s1.
What are the key properties of tert-butyl (3R,5S)-3-(morpholine-4-carbonyl)-5-(2-sulfanylpropylamino)piperidine-1-carboxylate?
tert-butyl (3R,5S)-3-(morpholine-4-carbonyl)-5-(2-sulfanylpropylamino)piperidine-1-carboxylate has a molecular weight of 387.55 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,5S)-3-(morpholine-4-carbonyl)-5-(2-sulfanylpropylamino)piperidine-1-carboxylate is sourced from PubChem (CID 151062802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).