methyl (2S,4S)-1-(3,3-dimethylbutyl)-4-[(1-hydroxynaphthalene-2-carbonyl)amino]pyrrolidine-2-carboxylate

C23H30N2O4 — CID 71715909

IUPACmethyl (2S,4S)-1-(3,3-dimethylbutyl)-4-[(1-hydroxynaphthalene-2-carbonyl)amino]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NC(=O)c2ccc3ccccc3c2O)CN1CCC(C)(C)C
InChIInChI=1S/C23H30N2O4/c1-23(2,3)11-12-25-14-16(13-19(25)22(28)29-4)24-21(27)18-10-9-15-7-5-6-8-17(15)20(18)26/h5-10,16,19,26H,11-14H2,1-4H3,(H,24,27)/t16-,19-/m0/s1
InChIKeyYMTRIPLCLRRTFO-LPHOPBHVSA-N
MW398.50 g/mol
LogP3.33
Rot. Bonds5

About methyl (2S,4S)-1-(3,3-dimethylbutyl)-4-[(1-hydroxynaphthalene-2-carbonyl)amino]pyrrolidine-2-carboxylate

methyl (2S,4S)-1-(3,3-dimethylbutyl)-4-[(1-hydroxynaphthalene-2-carbonyl)amino]pyrrolidine-2-carboxylate (PubChem CID 71715909) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is methyl (2S,4S)-1-(3,3-dimethylbutyl)-4-[(1-hydroxynaphthalene-2-carbonyl)amino]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-1-(3,3-dimethylbutyl)-4-[(1-hydroxynaphthalene-2-carbonyl)amino]pyrrolidine-2-carboxylate
PubChem CID71715909
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Namemethyl (2S,4S)-1-(3,3-dimethylbutyl)-4-[(1-hydroxynaphthalene-2-carbonyl)amino]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NC(=O)c2ccc3ccccc3c2O)CN1CCC(C)(C)C
InChIInChI=1S/C23H30N2O4/c1-23(2,3)11-12-25-14-16(13-19(25)22(28)29-4)24-21(27)18-10-9-15-7-5-6-8-17(15)20(18)26/h5-10,16,19,26H,11-14H2,1-4H3,(H,24,27)/t16-,19-/m0/s1
InChIKeyYMTRIPLCLRRTFO-LPHOPBHVSA-N
XLogP3.33
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-1-(3,3-dimethylbutyl)-4-[(1-hydroxynaphthalene-2-carbonyl)amino]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-1-(3,3-dimethylbutyl)-4-[(1-hydroxynaphthalene-2-carbonyl)amino]pyrrolidine-2-carboxylate (CID 71715909) is methyl (2S,4S)-1-(3,3-dimethylbutyl)-4-[(1-hydroxynaphthalene-2-carbonyl)amino]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-1-(3,3-dimethylbutyl)-4-[(1-hydroxynaphthalene-2-carbonyl)amino]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-1-(3,3-dimethylbutyl)-4-[(1-hydroxynaphthalene-2-carbonyl)amino]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](NC(=O)c2ccc3ccccc3c2O)CN1CCC(C)(C)C.
What is the InChIKey of methyl (2S,4S)-1-(3,3-dimethylbutyl)-4-[(1-hydroxynaphthalene-2-carbonyl)amino]pyrrolidine-2-carboxylate?
The InChIKey is YMTRIPLCLRRTFO-LPHOPBHVSA-N. The full InChI is InChI=1S/C23H30N2O4/c1-23(2,3)11-12-25-14-16(13-19(25)22(28)29-4)24-21(27)18-10-9-15-7-5-6-8-17(15)20(18)26/h5-10,16,19,26H,11-14H2,1-4H3,(H,24,27)/t16-,19-/m0/s1.
What are the key properties of methyl (2S,4S)-1-(3,3-dimethylbutyl)-4-[(1-hydroxynaphthalene-2-carbonyl)amino]pyrrolidine-2-carboxylate?
methyl (2S,4S)-1-(3,3-dimethylbutyl)-4-[(1-hydroxynaphthalene-2-carbonyl)amino]pyrrolidine-2-carboxylate has a molecular weight of 398.50 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-1-(3,3-dimethylbutyl)-4-[(1-hydroxynaphthalene-2-carbonyl)amino]pyrrolidine-2-carboxylate is sourced from PubChem (CID 71715909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).