(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-N-[(2R)-2-pyrrolidin-1-ylbutyl]butanamide

C19H37N3O2 — CID 98728472

IUPAC(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-N-[(2R)-2-pyrrolidin-1-ylbutyl]butanamide
SMILESCC[C@H](CNC(=O)[C@H](C(C)C)N1C[C@@H](C)O[C@H](C)C1)N1CCCC1
InChIInChI=1S/C19H37N3O2/c1-6-17(21-9-7-8-10-21)11-20-19(23)18(14(2)3)22-12-15(4)24-16(5)13-22/h14-18H,6-13H2,1-5H3,(H,20,23)/t15-,16-,17-,18+/m1/s1
InChIKeyPETVWITXMVIXGW-TVFCKZIOSA-N
MW339.52 g/mol
LogP2.11
Rot. Bonds7

About (2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-N-[(2R)-2-pyrrolidin-1-ylbutyl]butanamide

(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-N-[(2R)-2-pyrrolidin-1-ylbutyl]butanamide (PubChem CID 98728472) has the molecular formula C19H37N3O2 and a molecular weight of 339.52 g/mol. Its IUPAC name is (2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-N-[(2R)-2-pyrrolidin-1-ylbutyl]butanamide.

Molecular Properties

Compound Name(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-N-[(2R)-2-pyrrolidin-1-ylbutyl]butanamide
PubChem CID98728472
Molecular FormulaC19H37N3O2
Molecular Weight339.52 g/mol
Exact Mass339.29
IUPAC Name(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-N-[(2R)-2-pyrrolidin-1-ylbutyl]butanamide
SMILESCC[C@H](CNC(=O)[C@H](C(C)C)N1C[C@@H](C)O[C@H](C)C1)N1CCCC1
InChIInChI=1S/C19H37N3O2/c1-6-17(21-9-7-8-10-21)11-20-19(23)18(14(2)3)22-12-15(4)24-16(5)13-22/h14-18H,6-13H2,1-5H3,(H,20,23)/t15-,16-,17-,18+/m1/s1
InChIKeyPETVWITXMVIXGW-TVFCKZIOSA-N
XLogP2.11
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.52
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,6-dimethylmorpholin-4-yl)-3-methyl-N-[(1-propan-2-ylpiperidin-3-yl)methyl]butanamide
CID 60613958
3-[[(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methylbutanoyl]amino]propanoic acid
CID 125151081
2-[[2-(2,6-dimethylmorpholin-4-yl)-3-methylbutanoyl]amino]propanoic acid
CID 119348720
4-[[(2R)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methylbutanoyl]amino]cyclohexane-1-carboxylic acid
CID 125148753
(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-N-[2-(pyrimidin-2-ylamino)ethyl]butanamide
CID 94822505
(2R)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-methylbutanamide
CID 52514829
(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-methylbutanamide
CID 52514832
2-(2,6-dimethylmorpholin-4-yl)-N-[2-(furan-2-yl)-2-hydroxypropyl]-3-methylbutanamide
CID 111482302
(2R)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-N-(pyridin-2-ylmethyl)butanamide
CID 98750563
(2S)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butanamide
CID 100842764
(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-[(1R,2R)-2-(hydroxymethyl)cycloheptyl]-3-methylbutanamide
CID 100630554
1-[(2S)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propyl]-3-[(2R)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]urea
CID 124736359

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-N-[(2R)-2-pyrrolidin-1-ylbutyl]butanamide?
The IUPAC name of (2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-N-[(2R)-2-pyrrolidin-1-ylbutyl]butanamide (CID 98728472) is (2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-N-[(2R)-2-pyrrolidin-1-ylbutyl]butanamide.
What is the SMILES notation for (2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-N-[(2R)-2-pyrrolidin-1-ylbutyl]butanamide?
The canonical SMILES for (2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-N-[(2R)-2-pyrrolidin-1-ylbutyl]butanamide is CC[C@H](CNC(=O)[C@H](C(C)C)N1C[C@@H](C)O[C@H](C)C1)N1CCCC1.
What is the InChIKey of (2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-N-[(2R)-2-pyrrolidin-1-ylbutyl]butanamide?
The InChIKey is PETVWITXMVIXGW-TVFCKZIOSA-N. The full InChI is InChI=1S/C19H37N3O2/c1-6-17(21-9-7-8-10-21)11-20-19(23)18(14(2)3)22-12-15(4)24-16(5)13-22/h14-18H,6-13H2,1-5H3,(H,20,23)/t15-,16-,17-,18+/m1/s1.
What are the key properties of (2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-N-[(2R)-2-pyrrolidin-1-ylbutyl]butanamide?
(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-N-[(2R)-2-pyrrolidin-1-ylbutyl]butanamide has a molecular weight of 339.52 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-N-[(2R)-2-pyrrolidin-1-ylbutyl]butanamide is sourced from PubChem (CID 98728472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).