(2R,6S)-2,6-dimethyl-N-[3-[methylsulfonyl(propan-2-yl)amino]propyl]morpholine-4-carboxamide

C14H29N3O4S — CID 94031550

IUPAC(2R,6S)-2,6-dimethyl-N-[3-[methylsulfonyl(propan-2-yl)amino]propyl]morpholine-4-carboxamide
SMILESCC(C)N(CCCNC(=O)N1C[C@@H](C)O[C@@H](C)C1)S(C)(=O)=O
InChIInChI=1S/C14H29N3O4S/c1-11(2)17(22(5,19)20)8-6-7-15-14(18)16-9-12(3)21-13(4)10-16/h11-13H,6-10H2,1-5H3,(H,15,18)/t12-,13+
InChIKeyXUIAODSLNFQXMM-BETUJISGSA-N
MW335.47 g/mol
LogP0.87
Rot. Bonds6

About (2R,6S)-2,6-dimethyl-N-[3-[methylsulfonyl(propan-2-yl)amino]propyl]morpholine-4-carboxamide

(2R,6S)-2,6-dimethyl-N-[3-[methylsulfonyl(propan-2-yl)amino]propyl]morpholine-4-carboxamide (PubChem CID 94031550) has the molecular formula C14H29N3O4S and a molecular weight of 335.47 g/mol. Its IUPAC name is (2R,6S)-2,6-dimethyl-N-[3-[methylsulfonyl(propan-2-yl)amino]propyl]morpholine-4-carboxamide.

Molecular Properties

Compound Name(2R,6S)-2,6-dimethyl-N-[3-[methylsulfonyl(propan-2-yl)amino]propyl]morpholine-4-carboxamide
PubChem CID94031550
Molecular FormulaC14H29N3O4S
Molecular Weight335.47 g/mol
Exact Mass335.19
IUPAC Name(2R,6S)-2,6-dimethyl-N-[3-[methylsulfonyl(propan-2-yl)amino]propyl]morpholine-4-carboxamide
SMILESCC(C)N(CCCNC(=O)N1C[C@@H](C)O[C@@H](C)C1)S(C)(=O)=O
InChIInChI=1S/C14H29N3O4S/c1-11(2)17(22(5,19)20)8-6-7-15-14(18)16-9-12(3)21-13(4)10-16/h11-13H,6-10H2,1-5H3,(H,15,18)/t12-,13+
InChIKeyXUIAODSLNFQXMM-BETUJISGSA-N
XLogP0.87
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,6S)-2,6-dimethyl-N-[3-[methylsulfonyl(propan-2-yl)amino]propyl]morpholine-4-carboxamide?
The IUPAC name of (2R,6S)-2,6-dimethyl-N-[3-[methylsulfonyl(propan-2-yl)amino]propyl]morpholine-4-carboxamide (CID 94031550) is (2R,6S)-2,6-dimethyl-N-[3-[methylsulfonyl(propan-2-yl)amino]propyl]morpholine-4-carboxamide.
What is the SMILES notation for (2R,6S)-2,6-dimethyl-N-[3-[methylsulfonyl(propan-2-yl)amino]propyl]morpholine-4-carboxamide?
The canonical SMILES for (2R,6S)-2,6-dimethyl-N-[3-[methylsulfonyl(propan-2-yl)amino]propyl]morpholine-4-carboxamide is CC(C)N(CCCNC(=O)N1C[C@@H](C)O[C@@H](C)C1)S(C)(=O)=O.
What is the InChIKey of (2R,6S)-2,6-dimethyl-N-[3-[methylsulfonyl(propan-2-yl)amino]propyl]morpholine-4-carboxamide?
The InChIKey is XUIAODSLNFQXMM-BETUJISGSA-N. The full InChI is InChI=1S/C14H29N3O4S/c1-11(2)17(22(5,19)20)8-6-7-15-14(18)16-9-12(3)21-13(4)10-16/h11-13H,6-10H2,1-5H3,(H,15,18)/t12-,13+.
What are the key properties of (2R,6S)-2,6-dimethyl-N-[3-[methylsulfonyl(propan-2-yl)amino]propyl]morpholine-4-carboxamide?
(2R,6S)-2,6-dimethyl-N-[3-[methylsulfonyl(propan-2-yl)amino]propyl]morpholine-4-carboxamide has a molecular weight of 335.47 g/mol, XLogP of 0.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-2,6-dimethyl-N-[3-[methylsulfonyl(propan-2-yl)amino]propyl]morpholine-4-carboxamide is sourced from PubChem (CID 94031550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).