methyl (2S,4S)-4-[[5-(furan-3-yl)naphthalene-1-carbonyl]amino]pyrrolidine-2-carboxylate

C21H20N2O4 — CID 172671974

IUPACmethyl (2S,4S)-4-[[5-(furan-3-yl)naphthalene-1-carbonyl]amino]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NC(=O)c2cccc3c(-c4ccoc4)cccc23)CN1
InChIInChI=1S/C21H20N2O4/c1-26-21(25)19-10-14(11-22-19)23-20(24)18-7-3-5-16-15(4-2-6-17(16)18)13-8-9-27-12-13/h2-9,12,14,19,22H,10-11H2,1H3,(H,23,24)/t14-,19-/m0/s1
InChIKeyDPHPQLMSOKOBII-LIRRHRJNSA-N
MW364.40 g/mol
LogP2.73
Rot. Bonds4

About methyl (2S,4S)-4-[[5-(furan-3-yl)naphthalene-1-carbonyl]amino]pyrrolidine-2-carboxylate

methyl (2S,4S)-4-[[5-(furan-3-yl)naphthalene-1-carbonyl]amino]pyrrolidine-2-carboxylate (PubChem CID 172671974) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is methyl (2S,4S)-4-[[5-(furan-3-yl)naphthalene-1-carbonyl]amino]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-4-[[5-(furan-3-yl)naphthalene-1-carbonyl]amino]pyrrolidine-2-carboxylate
PubChem CID172671974
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Namemethyl (2S,4S)-4-[[5-(furan-3-yl)naphthalene-1-carbonyl]amino]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NC(=O)c2cccc3c(-c4ccoc4)cccc23)CN1
InChIInChI=1S/C21H20N2O4/c1-26-21(25)19-10-14(11-22-19)23-20(24)18-7-3-5-16-15(4-2-6-17(16)18)13-8-9-27-12-13/h2-9,12,14,19,22H,10-11H2,1H3,(H,23,24)/t14-,19-/m0/s1
InChIKeyDPHPQLMSOKOBII-LIRRHRJNSA-N
XLogP2.73
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-[[5-(furan-3-yl)naphthalene-1-carbonyl]amino]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-4-[[5-(furan-3-yl)naphthalene-1-carbonyl]amino]pyrrolidine-2-carboxylate (CID 172671974) is methyl (2S,4S)-4-[[5-(furan-3-yl)naphthalene-1-carbonyl]amino]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-4-[[5-(furan-3-yl)naphthalene-1-carbonyl]amino]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-4-[[5-(furan-3-yl)naphthalene-1-carbonyl]amino]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](NC(=O)c2cccc3c(-c4ccoc4)cccc23)CN1.
What is the InChIKey of methyl (2S,4S)-4-[[5-(furan-3-yl)naphthalene-1-carbonyl]amino]pyrrolidine-2-carboxylate?
The InChIKey is DPHPQLMSOKOBII-LIRRHRJNSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-26-21(25)19-10-14(11-22-19)23-20(24)18-7-3-5-16-15(4-2-6-17(16)18)13-8-9-27-12-13/h2-9,12,14,19,22H,10-11H2,1H3,(H,23,24)/t14-,19-/m0/s1.
What are the key properties of methyl (2S,4S)-4-[[5-(furan-3-yl)naphthalene-1-carbonyl]amino]pyrrolidine-2-carboxylate?
methyl (2S,4S)-4-[[5-(furan-3-yl)naphthalene-1-carbonyl]amino]pyrrolidine-2-carboxylate has a molecular weight of 364.40 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-4-[[5-(furan-3-yl)naphthalene-1-carbonyl]amino]pyrrolidine-2-carboxylate is sourced from PubChem (CID 172671974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).