methyl (2S)-1-[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]pyrrolidine-2-carboxylate

C20H28N2O4 — CID 124829290

IUPACmethyl (2S)-1-[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)c1ccc(CN2C[C@H](C)O[C@@H](C)C2)cc1
InChIInChI=1S/C20H28N2O4/c1-14-11-21(12-15(2)26-14)13-16-6-8-17(9-7-16)19(23)22-10-4-5-18(22)20(24)25-3/h6-9,14-15,18H,4-5,10-13H2,1-3H3/t14-,15-,18-/m0/s1
InChIKeyBYNSLEAXXWQVKO-MPGHIAIKSA-N
MW360.45 g/mol
LogP2.07
Rot. Bonds4

About methyl (2S)-1-[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]pyrrolidine-2-carboxylate (PubChem CID 124829290) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is methyl (2S)-1-[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]pyrrolidine-2-carboxylate
PubChem CID124829290
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Namemethyl (2S)-1-[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)c1ccc(CN2C[C@H](C)O[C@@H](C)C2)cc1
InChIInChI=1S/C20H28N2O4/c1-14-11-21(12-15(2)26-14)13-16-6-8-17(9-7-16)19(23)22-10-4-5-18(22)20(24)25-3/h6-9,14-15,18H,4-5,10-13H2,1-3H3/t14-,15-,18-/m0/s1
InChIKeyBYNSLEAXXWQVKO-MPGHIAIKSA-N
XLogP2.07
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-1-[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]pyrrolidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 74138603
[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methanone
CID 124694666
[(2S)-2-(aminomethyl)piperidin-1-yl]-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methanone
CID 124694657
methyl 1-[4-(hydroxymethyl)benzoyl]piperidine-2-carboxylate
CID 115535703
methyl 1-[4-(methoxymethyl)benzoyl]piperidine-2-carboxylate
CID 115280090
[(2R)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methanone
CID 125153505
methyl (2R)-1-(4-phenylbenzoyl)pyrrolidine-2-carboxylate
CID 833629
methyl 1-(4-phenyldiazenylbenzoyl)pyrrolidine-2-carboxylate
CID 610761
1-[(3S)-4-[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]-3-methylpiperazin-1-yl]ethanone
CID 98788015
[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]-[3-(phenoxymethyl)piperidin-1-yl]methanone
CID 86971294
methyl (2R)-1-[4-(3-methylbutoxy)benzoyl]pyrrolidine-2-carboxylate
CID 908918
methyl (2S)-1-(4-propan-2-yloxybenzoyl)pyrrolidine-2-carboxylate
CID 908743

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]pyrrolidine-2-carboxylate (CID 124829290) is methyl (2S)-1-[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1C(=O)c1ccc(CN2C[C@H](C)O[C@@H](C)C2)cc1.
What is the InChIKey of methyl (2S)-1-[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]pyrrolidine-2-carboxylate?
The InChIKey is BYNSLEAXXWQVKO-MPGHIAIKSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-14-11-21(12-15(2)26-14)13-16-6-8-17(9-7-16)19(23)22-10-4-5-18(22)20(24)25-3/h6-9,14-15,18H,4-5,10-13H2,1-3H3/t14-,15-,18-/m0/s1.
What are the key properties of methyl (2S)-1-[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]pyrrolidine-2-carboxylate has a molecular weight of 360.45 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 124829290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).