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

C24H23FN2O4 — CID 118757893

IUPACmethyl (2S,4R)-1-[(4-fluorophenyl)methyl]-4-[(1-hydroxynaphthalene-2-carbonyl)amino]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc3ccccc3c2O)CN1Cc1ccc(F)cc1
InChIInChI=1S/C24H23FN2O4/c1-31-24(30)21-12-18(14-27(21)13-15-6-9-17(25)10-7-15)26-23(29)20-11-8-16-4-2-3-5-19(16)22(20)28/h2-11,18,21,28H,12-14H2,1H3,(H,26,29)/t18-,21+/m1/s1
InChIKeyNPTJVBRADJWTDT-NQIIRXRSSA-N
MW422.46 g/mol
LogP3.23
Rot. Bonds5

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

methyl (2S,4R)-1-[(4-fluorophenyl)methyl]-4-[(1-hydroxynaphthalene-2-carbonyl)amino]pyrrolidine-2-carboxylate (PubChem CID 118757893) has the molecular formula C24H23FN2O4 and a molecular weight of 422.46 g/mol. Its IUPAC name is methyl (2S,4R)-1-[(4-fluorophenyl)methyl]-4-[(1-hydroxynaphthalene-2-carbonyl)amino]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-1-[(4-fluorophenyl)methyl]-4-[(1-hydroxynaphthalene-2-carbonyl)amino]pyrrolidine-2-carboxylate
PubChem CID118757893
Molecular FormulaC24H23FN2O4
Molecular Weight422.46 g/mol
Exact Mass422.16
IUPAC Namemethyl (2S,4R)-1-[(4-fluorophenyl)methyl]-4-[(1-hydroxynaphthalene-2-carbonyl)amino]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc3ccccc3c2O)CN1Cc1ccc(F)cc1
InChIInChI=1S/C24H23FN2O4/c1-31-24(30)21-12-18(14-27(21)13-15-6-9-17(25)10-7-15)26-23(29)20-11-8-16-4-2-3-5-19(16)22(20)28/h2-11,18,21,28H,12-14H2,1H3,(H,26,29)/t18-,21+/m1/s1
InChIKeyNPTJVBRADJWTDT-NQIIRXRSSA-N
XLogP3.23
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S,4R)-1-[(3-chlorophenyl)methyl]-4-[[2-(4-fluorophenyl)acetyl]amino]pyrrolidine-2-carboxylate
CID 42164592
methyl (2S,4R)-4-[(2-phenylbenzoyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate
CID 42190962
methyl (2S,4R)-1-benzyl-4-[[4-(trifluoromethyl)benzoyl]amino]pyrrolidine-2-carboxylate
CID 118756224
methyl (2S,4R)-4-[(4-fluorobenzoyl)amino]-1-[(4-methoxy-3-methylphenyl)methyl]pyrrolidine-2-carboxylate
CID 118754735
methyl (2S,4R)-4-[(2,4-dimethoxybenzoyl)amino]-1-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxylate
CID 45198298
1-hydroxy-N-(3-methoxycyclobutyl)naphthalene-2-carboxamide
CID 104578704
methyl (2S,4R)-4-[[3-(4-fluorophenyl)benzoyl]amino]-1-[(3-hydroxy-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 42466926
methyl (2S,4R)-1-[(2-ethoxyphenyl)methyl]-4-[(4-fluorobenzoyl)amino]pyrrolidine-2-carboxylate
CID 42501369
methyl (2S,4R)-1-[(4-ethoxyphenyl)methyl]-4-[(2-phenylbenzoyl)amino]pyrrolidine-2-carboxylate
CID 42366473
methyl (2S,4R)-4-[(2-methylquinoline-4-carbonyl)amino]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate
CID 42247219
methyl (2S,4S)-1-(naphthalen-2-ylmethyl)-4-[(4-pyrazol-1-ylbenzoyl)amino]pyrrolidine-2-carboxylate
CID 42452004
1-hydroxy-N-(3-methylcyclobutyl)naphthalene-2-carboxamide
CID 115671062

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-[(4-fluorophenyl)methyl]-4-[(1-hydroxynaphthalene-2-carbonyl)amino]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-1-[(4-fluorophenyl)methyl]-4-[(1-hydroxynaphthalene-2-carbonyl)amino]pyrrolidine-2-carboxylate (CID 118757893) is methyl (2S,4R)-1-[(4-fluorophenyl)methyl]-4-[(1-hydroxynaphthalene-2-carbonyl)amino]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1-[(4-fluorophenyl)methyl]-4-[(1-hydroxynaphthalene-2-carbonyl)amino]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-1-[(4-fluorophenyl)methyl]-4-[(1-hydroxynaphthalene-2-carbonyl)amino]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc3ccccc3c2O)CN1Cc1ccc(F)cc1.
What is the InChIKey of methyl (2S,4R)-1-[(4-fluorophenyl)methyl]-4-[(1-hydroxynaphthalene-2-carbonyl)amino]pyrrolidine-2-carboxylate?
The InChIKey is NPTJVBRADJWTDT-NQIIRXRSSA-N. The full InChI is InChI=1S/C24H23FN2O4/c1-31-24(30)21-12-18(14-27(21)13-15-6-9-17(25)10-7-15)26-23(29)20-11-8-16-4-2-3-5-19(16)22(20)28/h2-11,18,21,28H,12-14H2,1H3,(H,26,29)/t18-,21+/m1/s1.
What are the key properties of methyl (2S,4R)-1-[(4-fluorophenyl)methyl]-4-[(1-hydroxynaphthalene-2-carbonyl)amino]pyrrolidine-2-carboxylate?
methyl (2S,4R)-1-[(4-fluorophenyl)methyl]-4-[(1-hydroxynaphthalene-2-carbonyl)amino]pyrrolidine-2-carboxylate has a molecular weight of 422.46 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-1-[(4-fluorophenyl)methyl]-4-[(1-hydroxynaphthalene-2-carbonyl)amino]pyrrolidine-2-carboxylate is sourced from PubChem (CID 118757893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).