1-[(2S,5R)-5-[(4-chloronaphthalen-1-yl)oxymethyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile

C21H22ClN3O2 — CID 90992435

IUPAC1-[(2S,5R)-5-[(4-chloronaphthalen-1-yl)oxymethyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESN#CC1CCCN1C(=O)[C@@H]1CC[C@H](COc2ccc(Cl)c3ccccc23)N1
InChIInChI=1S/C21H22ClN3O2/c22-18-8-10-20(17-6-2-1-5-16(17)18)27-13-14-7-9-19(24-14)21(26)25-11-3-4-15(25)12-23/h1-2,5-6,8,10,14-15,19,24H,3-4,7,9,11,13H2/t14-,15?,19+/m1/s1
InChIKeyFWKSLDFAYNDBNM-PBIBAUFZSA-N
MW383.88 g/mol
LogP3.51
Rot. Bonds4

About 1-[(2S,5R)-5-[(4-chloronaphthalen-1-yl)oxymethyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile

1-[(2S,5R)-5-[(4-chloronaphthalen-1-yl)oxymethyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (PubChem CID 90992435) has the molecular formula C21H22ClN3O2 and a molecular weight of 383.88 g/mol. Its IUPAC name is 1-[(2S,5R)-5-[(4-chloronaphthalen-1-yl)oxymethyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name1-[(2S,5R)-5-[(4-chloronaphthalen-1-yl)oxymethyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
PubChem CID90992435
Molecular FormulaC21H22ClN3O2
Molecular Weight383.88 g/mol
Exact Mass383.14
IUPAC Name1-[(2S,5R)-5-[(4-chloronaphthalen-1-yl)oxymethyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESN#CC1CCCN1C(=O)[C@@H]1CC[C@H](COc2ccc(Cl)c3ccccc23)N1
InChIInChI=1S/C21H22ClN3O2/c22-18-8-10-20(17-6-2-1-5-16(17)18)27-13-14-7-9-19(24-14)21(26)25-11-3-4-15(25)12-23/h1-2,5-6,8,10,14-15,19,24H,3-4,7,9,11,13H2/t14-,15?,19+/m1/s1
InChIKeyFWKSLDFAYNDBNM-PBIBAUFZSA-N
XLogP3.51
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[(2R,5R)-5-(naphthalen-1-yloxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 69420166
1-[5-[(2,6-dichlorophenoxy)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 18454667
(2S)-1-[(2S,5R)-5-[(2-methylphenoxy)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 11278425
1-[(2S,5R)-5-(quinolin-5-yloxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 91433438
(2S)-1-[(2S,5R)-5-[(2,6-dichlorophenoxy)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 11705711
(2S)-1-[(2S,5R)-5-[[5-(benzylamino)-2-chlorophenoxy]methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 69418394
N-[4-chloro-3-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]benzamide
CID 69419072
1-[2,4-dichloro-5-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]-3-phenylurea
CID 11397950
N-[4-chloro-3-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]methanesulfonamide
CID 69418388
3-bromo-4-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]benzenesulfonamide
CID 69420933
N-[3-bromo-4-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]benzenesulfonamide
CID 11180149
(2S)-1-[(2S,5S)-5-(hydroxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 11652956

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5R)-5-[(4-chloronaphthalen-1-yl)oxymethyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The IUPAC name of 1-[(2S,5R)-5-[(4-chloronaphthalen-1-yl)oxymethyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (CID 90992435) is 1-[(2S,5R)-5-[(4-chloronaphthalen-1-yl)oxymethyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for 1-[(2S,5R)-5-[(4-chloronaphthalen-1-yl)oxymethyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for 1-[(2S,5R)-5-[(4-chloronaphthalen-1-yl)oxymethyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is N#CC1CCCN1C(=O)[C@@H]1CC[C@H](COc2ccc(Cl)c3ccccc23)N1.
What is the InChIKey of 1-[(2S,5R)-5-[(4-chloronaphthalen-1-yl)oxymethyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The InChIKey is FWKSLDFAYNDBNM-PBIBAUFZSA-N. The full InChI is InChI=1S/C21H22ClN3O2/c22-18-8-10-20(17-6-2-1-5-16(17)18)27-13-14-7-9-19(24-14)21(26)25-11-3-4-15(25)12-23/h1-2,5-6,8,10,14-15,19,24H,3-4,7,9,11,13H2/t14-,15?,19+/m1/s1.
What are the key properties of 1-[(2S,5R)-5-[(4-chloronaphthalen-1-yl)oxymethyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
1-[(2S,5R)-5-[(4-chloronaphthalen-1-yl)oxymethyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile has a molecular weight of 383.88 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5R)-5-[(4-chloronaphthalen-1-yl)oxymethyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 90992435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).