(7-chloro-1,3-benzodioxol-5-yl)-[(2S)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]methanone

C19H25ClN2O4 — CID 95348664

IUPAC(7-chloro-1,3-benzodioxol-5-yl)-[(2S)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]methanone
SMILESC[C@@H]1CN(C[C@@H]2CCCN2C(=O)c2cc(Cl)c3c(c2)OCO3)C[C@H](C)O1
InChIInChI=1S/C19H25ClN2O4/c1-12-8-21(9-13(2)26-12)10-15-4-3-5-22(15)19(23)14-6-16(20)18-17(7-14)24-11-25-18/h6-7,12-13,15H,3-5,8-11H2,1-2H3/t12-,13+,15-/m0/s1
InChIKeyJVKYVEUPXJLIDZ-GUTXKFCHSA-N
MW380.87 g/mol
LogP2.78
Rot. Bonds3

About (7-chloro-1,3-benzodioxol-5-yl)-[(2S)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]methanone

(7-chloro-1,3-benzodioxol-5-yl)-[(2S)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]methanone (PubChem CID 95348664) has the molecular formula C19H25ClN2O4 and a molecular weight of 380.87 g/mol. Its IUPAC name is (7-chloro-1,3-benzodioxol-5-yl)-[(2S)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(7-chloro-1,3-benzodioxol-5-yl)-[(2S)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]methanone
PubChem CID95348664
Molecular FormulaC19H25ClN2O4
Molecular Weight380.87 g/mol
Exact Mass380.15
IUPAC Name(7-chloro-1,3-benzodioxol-5-yl)-[(2S)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]methanone
SMILESC[C@@H]1CN(C[C@@H]2CCCN2C(=O)c2cc(Cl)c3c(c2)OCO3)C[C@H](C)O1
InChIInChI=1S/C19H25ClN2O4/c1-12-8-21(9-13(2)26-12)10-15-4-3-5-22(15)19(23)14-6-16(20)18-17(7-14)24-11-25-18/h6-7,12-13,15H,3-5,8-11H2,1-2H3/t12-,13+,15-/m0/s1
InChIKeyJVKYVEUPXJLIDZ-GUTXKFCHSA-N
XLogP2.78
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.87
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,3-dihydro-1,4-benzodioxin-6-yl-[(2R)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]methanone
CID 100849937
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(2S)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]methanone
CID 52511950
[(2S)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-phenylmethanone
CID 95157617
[(2S)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-(4-methylphenyl)methanone
CID 94814878
[3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]methanone
CID 60591480
2,3-dihydro-1H-inden-5-yl-[(2R)-2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]methanone
CID 100855651
(3,4-difluorophenyl)-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]methanone
CID 51094368
[3-(dimethylamino)phenyl]-[(2R)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]methanone
CID 100836672
[3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-[(2S)-2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]methanone
CID 95351110
(7-chloro-1,3-benzodioxol-5-yl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107224669
(7-chloro-1,3-benzodioxol-5-yl)-[3-(methylamino)piperidin-1-yl]methanone
CID 119493369
7-chloro-N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 51931357

Frequently Asked Questions

What is the IUPAC name of (7-chloro-1,3-benzodioxol-5-yl)-[(2S)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of (7-chloro-1,3-benzodioxol-5-yl)-[(2S)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]methanone (CID 95348664) is (7-chloro-1,3-benzodioxol-5-yl)-[(2S)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (7-chloro-1,3-benzodioxol-5-yl)-[(2S)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (7-chloro-1,3-benzodioxol-5-yl)-[(2S)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]methanone is C[C@@H]1CN(C[C@@H]2CCCN2C(=O)c2cc(Cl)c3c(c2)OCO3)C[C@H](C)O1.
What is the InChIKey of (7-chloro-1,3-benzodioxol-5-yl)-[(2S)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]methanone?
The InChIKey is JVKYVEUPXJLIDZ-GUTXKFCHSA-N. The full InChI is InChI=1S/C19H25ClN2O4/c1-12-8-21(9-13(2)26-12)10-15-4-3-5-22(15)19(23)14-6-16(20)18-17(7-14)24-11-25-18/h6-7,12-13,15H,3-5,8-11H2,1-2H3/t12-,13+,15-/m0/s1.
What are the key properties of (7-chloro-1,3-benzodioxol-5-yl)-[(2S)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]methanone?
(7-chloro-1,3-benzodioxol-5-yl)-[(2S)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]methanone has a molecular weight of 380.87 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-1,3-benzodioxol-5-yl)-[(2S)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 95348664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).