tert-butyl (3S)-4,4-dimethyl-3-(2-morpholin-4-ylethylcarbamoyl)pentanoate;(2S)-2-tert-butyl-N-(2-morpholin-4-ylethyl)butanediamide;deuterio(iodo)methane;(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoic acid;2-morpholin-4-ylethanamine

C51H100IN7O12 — CID 160843592

IUPACtert-butyl (3S)-4,4-dimethyl-3-(2-morpholin-4-ylethylcarbamoyl)pentanoate;(2S)-2-tert-butyl-N-(2-morpholin-4-ylethyl)butanediamide;deuterio(iodo)methane;(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoic acid;2-morpholin-4-ylethanamine
SMILESCC(C)(C)OC(=O)C[C@H](C(=O)NCCN1CCOCC1)C(C)(C)C.CC(C)(C)OC(=O)C[C@H](C(=O)O)C(C)(C)C.CC(C)(C)[C@H](CC(N)=O)C(=O)NCCN1CCOCC1.NCCN1CCOCC1.[2H]CI
InChIInChI=1S/C18H34N2O4.C14H27N3O3.C12H22O4.C6H14N2O.CH3I/c1-17(2,3)14(13-15(21)24-18(4,5)6)16(22)19-7-8-20-9-11-23-12-10-20;1-14(2,3)11(10-12(15)18)13(19)16-4-5-17-6-8-20-9-7-17;1-11(2,3)8(10(14)15)7-9(13)16-12(4,5)6;7-1-2-8-3-5-9-6-4-8;1-2/h14H,7-13H2,1-6H3,(H,19,22);11H,4-10H2,1-3H3,(H2,15,18)(H,16,19);8H,7H2,1-6H3,(H,14,15);1-7H2;1H3/t14-;11-;8-;;/m111../s1/i;;;;1D
InChIKeySIISSRLJNJAPEA-GLZZMNDKSA-N
MW1131.31 g/mol
LogP4.59
Rot. Bonds17

About tert-butyl (3S)-4,4-dimethyl-3-(2-morpholin-4-ylethylcarbamoyl)pentanoate;(2S)-2-tert-butyl-N-(2-morpholin-4-ylethyl)butanediamide;deuterio(iodo)methane;(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoic acid;2-morpholin-4-ylethanamine

tert-butyl (3S)-4,4-dimethyl-3-(2-morpholin-4-ylethylcarbamoyl)pentanoate;(2S)-2-tert-butyl-N-(2-morpholin-4-ylethyl)butanediamide;deuterio(iodo)methane;(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoic acid;2-morpholin-4-ylethanamine (PubChem CID 160843592) has the molecular formula C51H100IN7O12 and a molecular weight of 1131.31 g/mol. Its IUPAC name is tert-butyl (3S)-4,4-dimethyl-3-(2-morpholin-4-ylethylcarbamoyl)pentanoate;(2S)-2-tert-butyl-N-(2-morpholin-4-ylethyl)butanediamide;deuterio(iodo)methane;(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoic acid;2-morpholin-4-ylethanamine.

Molecular Properties

Compound Nametert-butyl (3S)-4,4-dimethyl-3-(2-morpholin-4-ylethylcarbamoyl)pentanoate;(2S)-2-tert-butyl-N-(2-morpholin-4-ylethyl)butanediamide;deuterio(iodo)methane;(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoic acid;2-morpholin-4-ylethanamine
PubChem CID160843592
Molecular FormulaC51H100IN7O12
Molecular Weight1131.31 g/mol
Exact Mass1130.65
IUPAC Nametert-butyl (3S)-4,4-dimethyl-3-(2-morpholin-4-ylethylcarbamoyl)pentanoate;(2S)-2-tert-butyl-N-(2-morpholin-4-ylethyl)butanediamide;deuterio(iodo)methane;(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoic acid;2-morpholin-4-ylethanamine
SMILESCC(C)(C)OC(=O)C[C@H](C(=O)NCCN1CCOCC1)C(C)(C)C.CC(C)(C)OC(=O)C[C@H](C(=O)O)C(C)(C)C.CC(C)(C)[C@H](CC(N)=O)C(=O)NCCN1CCOCC1.NCCN1CCOCC1.[2H]CI
InChIInChI=1S/C18H34N2O4.C14H27N3O3.C12H22O4.C6H14N2O.CH3I/c1-17(2,3)14(13-15(21)24-18(4,5)6)16(22)19-7-8-20-9-11-23-12-10-20;1-14(2,3)11(10-12(15)18)13(19)16-4-5-17-6-8-20-9-7-17;1-11(2,3)8(10(14)15)7-9(13)16-12(4,5)6;7-1-2-8-3-5-9-6-4-8;1-2/h14H,7-13H2,1-6H3,(H,19,22);11H,4-10H2,1-3H3,(H2,15,18)(H,16,19);8H,7H2,1-6H3,(H,14,15);1-7H2;1H3/t14-;11-;8-;;/m111../s1/i;;;;1D
InChIKeySIISSRLJNJAPEA-GLZZMNDKSA-N
XLogP4.59
TPSA254.62 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001131.31
LogP ≤ 54.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4,4-dimethyl-3-(2-morpholin-4-ylethylcarbamoyl)pentanoate;(2S)-2-tert-butyl-N-(2-morpholin-4-ylethyl)butanediamide;deuterio(iodo)methane;(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoic acid;2-morpholin-4-ylethanamine?
The IUPAC name of tert-butyl (3S)-4,4-dimethyl-3-(2-morpholin-4-ylethylcarbamoyl)pentanoate;(2S)-2-tert-butyl-N-(2-morpholin-4-ylethyl)butanediamide;deuterio(iodo)methane;(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoic acid;2-morpholin-4-ylethanamine (CID 160843592) is tert-butyl (3S)-4,4-dimethyl-3-(2-morpholin-4-ylethylcarbamoyl)pentanoate;(2S)-2-tert-butyl-N-(2-morpholin-4-ylethyl)butanediamide;deuterio(iodo)methane;(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoic acid;2-morpholin-4-ylethanamine.
What is the SMILES notation for tert-butyl (3S)-4,4-dimethyl-3-(2-morpholin-4-ylethylcarbamoyl)pentanoate;(2S)-2-tert-butyl-N-(2-morpholin-4-ylethyl)butanediamide;deuterio(iodo)methane;(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoic acid;2-morpholin-4-ylethanamine?
The canonical SMILES for tert-butyl (3S)-4,4-dimethyl-3-(2-morpholin-4-ylethylcarbamoyl)pentanoate;(2S)-2-tert-butyl-N-(2-morpholin-4-ylethyl)butanediamide;deuterio(iodo)methane;(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoic acid;2-morpholin-4-ylethanamine is CC(C)(C)OC(=O)C[C@H](C(=O)NCCN1CCOCC1)C(C)(C)C.CC(C)(C)OC(=O)C[C@H](C(=O)O)C(C)(C)C.CC(C)(C)[C@H](CC(N)=O)C(=O)NCCN1CCOCC1.NCCN1CCOCC1.[2H]CI.
What is the InChIKey of tert-butyl (3S)-4,4-dimethyl-3-(2-morpholin-4-ylethylcarbamoyl)pentanoate;(2S)-2-tert-butyl-N-(2-morpholin-4-ylethyl)butanediamide;deuterio(iodo)methane;(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoic acid;2-morpholin-4-ylethanamine?
The InChIKey is SIISSRLJNJAPEA-GLZZMNDKSA-N. The full InChI is InChI=1S/C18H34N2O4.C14H27N3O3.C12H22O4.C6H14N2O.CH3I/c1-17(2,3)14(13-15(21)24-18(4,5)6)16(22)19-7-8-20-9-11-23-12-10-20;1-14(2,3)11(10-12(15)18)13(19)16-4-5-17-6-8-20-9-7-17;1-11(2,3)8(10(14)15)7-9(13)16-12(4,5)6;7-1-2-8-3-5-9-6-4-8;1-2/h14H,7-13H2,1-6H3,(H,19,22);11H,4-10H2,1-3H3,(H2,15,18)(H,16,19);8H,7H2,1-6H3,(H,14,15);1-7H2;1H3/t14-;11-;8-;;/m111../s1/i;;;;1D.
What are the key properties of tert-butyl (3S)-4,4-dimethyl-3-(2-morpholin-4-ylethylcarbamoyl)pentanoate;(2S)-2-tert-butyl-N-(2-morpholin-4-ylethyl)butanediamide;deuterio(iodo)methane;(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoic acid;2-morpholin-4-ylethanamine?
tert-butyl (3S)-4,4-dimethyl-3-(2-morpholin-4-ylethylcarbamoyl)pentanoate;(2S)-2-tert-butyl-N-(2-morpholin-4-ylethyl)butanediamide;deuterio(iodo)methane;(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoic acid;2-morpholin-4-ylethanamine has a molecular weight of 1131.31 g/mol, XLogP of 4.59, 17 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4,4-dimethyl-3-(2-morpholin-4-ylethylcarbamoyl)pentanoate;(2S)-2-tert-butyl-N-(2-morpholin-4-ylethyl)butanediamide;deuterio(iodo)methane;(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoic acid;2-morpholin-4-ylethanamine is sourced from PubChem (CID 160843592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).