(3R,4R)-N-tert-butyl-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidine-1-carboxamide

C17H33N3O3 — CID 72878889

IUPAC(3R,4R)-N-tert-butyl-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidine-1-carboxamide
SMILESC[C@@H]1CN(C[C@@H]2CN(C(=O)NC(C)(C)C)C[C@@H]2CO)C[C@H](C)O1
InChIInChI=1S/C17H33N3O3/c1-12-6-19(7-13(2)23-12)8-14-9-20(10-15(14)11-21)16(22)18-17(3,4)5/h12-15,21H,6-11H2,1-5H3,(H,18,22)/t12-,13+,14-,15-/m1/s1
InChIKeyWMKSYBWTLKDHBE-LXTVHRRPSA-N
MW327.47 g/mol
LogP1.14
Rot. Bonds3

About (3R,4R)-N-tert-butyl-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidine-1-carboxamide

(3R,4R)-N-tert-butyl-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidine-1-carboxamide (PubChem CID 72878889) has the molecular formula C17H33N3O3 and a molecular weight of 327.47 g/mol. Its IUPAC name is (3R,4R)-N-tert-butyl-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3R,4R)-N-tert-butyl-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidine-1-carboxamide
PubChem CID72878889
Molecular FormulaC17H33N3O3
Molecular Weight327.47 g/mol
Exact Mass327.25
IUPAC Name(3R,4R)-N-tert-butyl-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidine-1-carboxamide
SMILESC[C@@H]1CN(C[C@@H]2CN(C(=O)NC(C)(C)C)C[C@@H]2CO)C[C@H](C)O1
InChIInChI=1S/C17H33N3O3/c1-12-6-19(7-13(2)23-12)8-14-9-20(10-15(14)11-21)16(22)18-17(3,4)5/h12-15,21H,6-11H2,1-5H3,(H,18,22)/t12-,13+,14-,15-/m1/s1
InChIKeyWMKSYBWTLKDHBE-LXTVHRRPSA-N
XLogP1.14
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyclopropyl-1-[(3R,4R)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 72929038
1-[5-[(3S,4S)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]ethanone
CID 133113689
(5-chlorothiophen-2-yl)-[(3R,4R)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 70779496
1-[(3R,4R)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
CID 70787109
5-[(3R,4R)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-1,2-oxazol-3-one
CID 72919936
[(3R,4R)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(5-methyl-1H-imidazol-2-yl)methanone
CID 70761278
1,3-benzodioxol-5-yl-[(3S,4S)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 133109841
1-[3-[(2,6-dimethylmorpholin-4-yl)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
CID 156605308
[(3S,4S)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 133122009
1-[(3S,4S)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone
CID 133118880
4-[(3R,4R)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-1-ethylpyridin-2-one
CID 70707207
1-[(3S,4S)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one
CID 133128111

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-N-tert-butyl-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (3R,4R)-N-tert-butyl-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidine-1-carboxamide (CID 72878889) is (3R,4R)-N-tert-butyl-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3R,4R)-N-tert-butyl-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (3R,4R)-N-tert-butyl-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidine-1-carboxamide is C[C@@H]1CN(C[C@@H]2CN(C(=O)NC(C)(C)C)C[C@@H]2CO)C[C@H](C)O1.
What is the InChIKey of (3R,4R)-N-tert-butyl-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidine-1-carboxamide?
The InChIKey is WMKSYBWTLKDHBE-LXTVHRRPSA-N. The full InChI is InChI=1S/C17H33N3O3/c1-12-6-19(7-13(2)23-12)8-14-9-20(10-15(14)11-21)16(22)18-17(3,4)5/h12-15,21H,6-11H2,1-5H3,(H,18,22)/t12-,13+,14-,15-/m1/s1.
What are the key properties of (3R,4R)-N-tert-butyl-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidine-1-carboxamide?
(3R,4R)-N-tert-butyl-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidine-1-carboxamide has a molecular weight of 327.47 g/mol, XLogP of 1.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-N-tert-butyl-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 72878889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).