(2S)-1-[(2S,4R)-4-(2-hydroxy-6-methyl-4-propan-2-yloxyphenyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile

C20H27N3O3 — CID 87953694

IUPAC(2S)-1-[(2S,4R)-4-(2-hydroxy-6-methyl-4-propan-2-yloxyphenyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESCc1cc(OC(C)C)cc(O)c1[C@@H]1CN[C@H](C(=O)N2CCC[C@H]2C#N)C1
InChIInChI=1S/C20H27N3O3/c1-12(2)26-16-7-13(3)19(18(24)9-16)14-8-17(22-11-14)20(25)23-6-4-5-15(23)10-21/h7,9,12,14-15,17,22,24H,4-6,8,11H2,1-3H3/t14-,15-,17-/m0/s1
InChIKeyHVSWKGCISSZHMF-ZOBUZTSGSA-N
MW357.45 g/mol
LogP2.45
Rot. Bonds4

About (2S)-1-[(2S,4R)-4-(2-hydroxy-6-methyl-4-propan-2-yloxyphenyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile

(2S)-1-[(2S,4R)-4-(2-hydroxy-6-methyl-4-propan-2-yloxyphenyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (PubChem CID 87953694) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is (2S)-1-[(2S,4R)-4-(2-hydroxy-6-methyl-4-propan-2-yloxyphenyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[(2S,4R)-4-(2-hydroxy-6-methyl-4-propan-2-yloxyphenyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
PubChem CID87953694
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name(2S)-1-[(2S,4R)-4-(2-hydroxy-6-methyl-4-propan-2-yloxyphenyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESCc1cc(OC(C)C)cc(O)c1[C@@H]1CN[C@H](C(=O)N2CCC[C@H]2C#N)C1
InChIInChI=1S/C20H27N3O3/c1-12(2)26-16-7-13(3)19(18(24)9-16)14-8-17(22-11-14)20(25)23-6-4-5-15(23)10-21/h7,9,12,14-15,17,22,24H,4-6,8,11H2,1-3H3/t14-,15-,17-/m0/s1
InChIKeyHVSWKGCISSZHMF-ZOBUZTSGSA-N
XLogP2.45
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,4R)-4-(2-hydroxy-6-methyl-4-propan-2-yloxyphenyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[(2S,4R)-4-(2-hydroxy-6-methyl-4-propan-2-yloxyphenyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (CID 87953694) is (2S)-1-[(2S,4R)-4-(2-hydroxy-6-methyl-4-propan-2-yloxyphenyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[(2S,4R)-4-(2-hydroxy-6-methyl-4-propan-2-yloxyphenyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[(2S,4R)-4-(2-hydroxy-6-methyl-4-propan-2-yloxyphenyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is Cc1cc(OC(C)C)cc(O)c1[C@@H]1CN[C@H](C(=O)N2CCC[C@H]2C#N)C1.
What is the InChIKey of (2S)-1-[(2S,4R)-4-(2-hydroxy-6-methyl-4-propan-2-yloxyphenyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The InChIKey is HVSWKGCISSZHMF-ZOBUZTSGSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-12(2)26-16-7-13(3)19(18(24)9-16)14-8-17(22-11-14)20(25)23-6-4-5-15(23)10-21/h7,9,12,14-15,17,22,24H,4-6,8,11H2,1-3H3/t14-,15-,17-/m0/s1.
What are the key properties of (2S)-1-[(2S,4R)-4-(2-hydroxy-6-methyl-4-propan-2-yloxyphenyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
(2S)-1-[(2S,4R)-4-(2-hydroxy-6-methyl-4-propan-2-yloxyphenyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile has a molecular weight of 357.45 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,4R)-4-(2-hydroxy-6-methyl-4-propan-2-yloxyphenyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 87953694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).