3,3-dimethylbutyl (2S)-1-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]pyrrolidine-2-carboxylate

C25H33NO4 — CID 118693158

IUPAC3,3-dimethylbutyl (2S)-1-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]pyrrolidine-2-carboxylate
SMILESCOc1ccc2cc([C@H](C)C(=O)N3CCC[C@H]3C(=O)OCCC(C)(C)C)ccc2c1
InChIInChI=1S/C25H33NO4/c1-17(18-8-9-20-16-21(29-5)11-10-19(20)15-18)23(27)26-13-6-7-22(26)24(28)30-14-12-25(2,3)4/h8-11,15-17,22H,6-7,12-14H2,1-5H3/t17-,22-/m0/s1
InChIKeyVYTHNVYUDSRIGK-JTSKRJEESA-N
MW411.54 g/mol
LogP4.92
Rot. Bonds6

About 3,3-dimethylbutyl (2S)-1-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]pyrrolidine-2-carboxylate

3,3-dimethylbutyl (2S)-1-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]pyrrolidine-2-carboxylate (PubChem CID 118693158) has the molecular formula C25H33NO4 and a molecular weight of 411.54 g/mol. Its IUPAC name is 3,3-dimethylbutyl (2S)-1-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name3,3-dimethylbutyl (2S)-1-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]pyrrolidine-2-carboxylate
PubChem CID118693158
Molecular FormulaC25H33NO4
Molecular Weight411.54 g/mol
Exact Mass411.24
IUPAC Name3,3-dimethylbutyl (2S)-1-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]pyrrolidine-2-carboxylate
SMILESCOc1ccc2cc([C@H](C)C(=O)N3CCC[C@H]3C(=O)OCCC(C)(C)C)ccc2c1
InChIInChI=1S/C25H33NO4/c1-17(18-8-9-20-16-21(29-5)11-10-19(20)15-18)23(27)26-13-6-7-22(26)24(28)30-14-12-25(2,3)4/h8-11,15-17,22H,6-7,12-14H2,1-5H3/t17-,22-/m0/s1
InChIKeyVYTHNVYUDSRIGK-JTSKRJEESA-N
XLogP4.92
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.54
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutyl (2S)-1-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of 3,3-dimethylbutyl (2S)-1-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]pyrrolidine-2-carboxylate (CID 118693158) is 3,3-dimethylbutyl (2S)-1-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for 3,3-dimethylbutyl (2S)-1-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for 3,3-dimethylbutyl (2S)-1-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]pyrrolidine-2-carboxylate is COc1ccc2cc([C@H](C)C(=O)N3CCC[C@H]3C(=O)OCCC(C)(C)C)ccc2c1.
What is the InChIKey of 3,3-dimethylbutyl (2S)-1-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]pyrrolidine-2-carboxylate?
The InChIKey is VYTHNVYUDSRIGK-JTSKRJEESA-N. The full InChI is InChI=1S/C25H33NO4/c1-17(18-8-9-20-16-21(29-5)11-10-19(20)15-18)23(27)26-13-6-7-22(26)24(28)30-14-12-25(2,3)4/h8-11,15-17,22H,6-7,12-14H2,1-5H3/t17-,22-/m0/s1.
What are the key properties of 3,3-dimethylbutyl (2S)-1-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]pyrrolidine-2-carboxylate?
3,3-dimethylbutyl (2S)-1-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]pyrrolidine-2-carboxylate has a molecular weight of 411.54 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutyl (2S)-1-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 118693158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).