(2S)-1-[(2S,5R)-5-[(2-methylphenoxy)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile

C18H23N3O2 — CID 11278425

IUPAC(2S)-1-[(2S,5R)-5-[(2-methylphenoxy)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESCc1ccccc1OC[C@H]1CC[C@@H](C(=O)N2CCC[C@H]2C#N)N1
InChIInChI=1S/C18H23N3O2/c1-13-5-2-3-7-17(13)23-12-14-8-9-16(20-14)18(22)21-10-4-6-15(21)11-19/h2-3,5,7,14-16,20H,4,6,8-10,12H2,1H3/t14-,15+,16+/m1/s1
InChIKeyVCLCIPHMNIHFGT-PMPSAXMXSA-N
MW313.40 g/mol
LogP2.01
Rot. Bonds4

About (2S)-1-[(2S,5R)-5-[(2-methylphenoxy)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile

(2S)-1-[(2S,5R)-5-[(2-methylphenoxy)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (PubChem CID 11278425) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is (2S)-1-[(2S,5R)-5-[(2-methylphenoxy)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[(2S,5R)-5-[(2-methylphenoxy)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
PubChem CID11278425
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name(2S)-1-[(2S,5R)-5-[(2-methylphenoxy)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESCc1ccccc1OC[C@H]1CC[C@@H](C(=O)N2CCC[C@H]2C#N)N1
InChIInChI=1S/C18H23N3O2/c1-13-5-2-3-7-17(13)23-12-14-8-9-16(20-14)18(22)21-10-4-6-15(21)11-19/h2-3,5,7,14-16,20H,4,6,8-10,12H2,1H3/t14-,15+,16+/m1/s1
InChIKeyVCLCIPHMNIHFGT-PMPSAXMXSA-N
XLogP2.01
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.01
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-[(2S,5R)-5-[(4-chloronaphthalen-1-yl)oxymethyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 90992435
1-[(2S,5R)-5-(quinolin-5-yloxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 91433438
1-[5-[(2,6-dichlorophenoxy)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 18454667
(2S)-1-[(2S,5R)-5-[[5-(benzylamino)-2-chlorophenoxy]methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 69418394
3-bromo-4-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]benzenesulfonamide
CID 69420933
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]benzamide
CID 69419072
N-[4-cyano-3-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]sulfonylacetamide
CID 69421571
N-[4-chloro-3-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]methanesulfonamide
CID 69418388
N-[3-bromo-4-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]benzenesulfonamide
CID 11180149
(2S)-1-[(2S,5R)-5-[(2,6-dichlorophenoxy)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 11705711

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,5R)-5-[(2-methylphenoxy)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[(2S,5R)-5-[(2-methylphenoxy)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (CID 11278425) is (2S)-1-[(2S,5R)-5-[(2-methylphenoxy)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[(2S,5R)-5-[(2-methylphenoxy)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[(2S,5R)-5-[(2-methylphenoxy)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is Cc1ccccc1OC[C@H]1CC[C@@H](C(=O)N2CCC[C@H]2C#N)N1.
What is the InChIKey of (2S)-1-[(2S,5R)-5-[(2-methylphenoxy)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The InChIKey is VCLCIPHMNIHFGT-PMPSAXMXSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-13-5-2-3-7-17(13)23-12-14-8-9-16(20-14)18(22)21-10-4-6-15(21)11-19/h2-3,5,7,14-16,20H,4,6,8-10,12H2,1H3/t14-,15+,16+/m1/s1.
What are the key properties of (2S)-1-[(2S,5R)-5-[(2-methylphenoxy)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
(2S)-1-[(2S,5R)-5-[(2-methylphenoxy)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile has a molecular weight of 313.40 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,5R)-5-[(2-methylphenoxy)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 11278425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).