ethyl (2S,4S)-4-[(1-hydroxynaphthalene-2-carbonyl)amino]-1-(2-methylpropyl)pyrrolidine-2-carboxylate

C22H28N2O4 — CID 71715173

IUPACethyl (2S,4S)-4-[(1-hydroxynaphthalene-2-carbonyl)amino]-1-(2-methylpropyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H](NC(=O)c2ccc3ccccc3c2O)CN1CC(C)C
InChIInChI=1S/C22H28N2O4/c1-4-28-22(27)19-11-16(13-24(19)12-14(2)3)23-21(26)18-10-9-15-7-5-6-8-17(15)20(18)25/h5-10,14,16,19,25H,4,11-13H2,1-3H3,(H,23,26)/t16-,19-/m0/s1
InChIKeyGQLXXYXQTUIJMS-LPHOPBHVSA-N
MW384.48 g/mol
LogP2.94
Rot. Bonds6

About ethyl (2S,4S)-4-[(1-hydroxynaphthalene-2-carbonyl)amino]-1-(2-methylpropyl)pyrrolidine-2-carboxylate

ethyl (2S,4S)-4-[(1-hydroxynaphthalene-2-carbonyl)amino]-1-(2-methylpropyl)pyrrolidine-2-carboxylate (PubChem CID 71715173) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is ethyl (2S,4S)-4-[(1-hydroxynaphthalene-2-carbonyl)amino]-1-(2-methylpropyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,4S)-4-[(1-hydroxynaphthalene-2-carbonyl)amino]-1-(2-methylpropyl)pyrrolidine-2-carboxylate
PubChem CID71715173
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Nameethyl (2S,4S)-4-[(1-hydroxynaphthalene-2-carbonyl)amino]-1-(2-methylpropyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H](NC(=O)c2ccc3ccccc3c2O)CN1CC(C)C
InChIInChI=1S/C22H28N2O4/c1-4-28-22(27)19-11-16(13-24(19)12-14(2)3)23-21(26)18-10-9-15-7-5-6-8-17(15)20(18)25/h5-10,14,16,19,25H,4,11-13H2,1-3H3,(H,23,26)/t16-,19-/m0/s1
InChIKeyGQLXXYXQTUIJMS-LPHOPBHVSA-N
XLogP2.94
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4S)-4-[(1-hydroxynaphthalene-2-carbonyl)amino]-1-(2-methylpropyl)pyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S,4S)-4-[(1-hydroxynaphthalene-2-carbonyl)amino]-1-(2-methylpropyl)pyrrolidine-2-carboxylate (CID 71715173) is ethyl (2S,4S)-4-[(1-hydroxynaphthalene-2-carbonyl)amino]-1-(2-methylpropyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,4S)-4-[(1-hydroxynaphthalene-2-carbonyl)amino]-1-(2-methylpropyl)pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S,4S)-4-[(1-hydroxynaphthalene-2-carbonyl)amino]-1-(2-methylpropyl)pyrrolidine-2-carboxylate is CCOC(=O)[C@@H]1C[C@H](NC(=O)c2ccc3ccccc3c2O)CN1CC(C)C.
What is the InChIKey of ethyl (2S,4S)-4-[(1-hydroxynaphthalene-2-carbonyl)amino]-1-(2-methylpropyl)pyrrolidine-2-carboxylate?
The InChIKey is GQLXXYXQTUIJMS-LPHOPBHVSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-4-28-22(27)19-11-16(13-24(19)12-14(2)3)23-21(26)18-10-9-15-7-5-6-8-17(15)20(18)25/h5-10,14,16,19,25H,4,11-13H2,1-3H3,(H,23,26)/t16-,19-/m0/s1.
What are the key properties of ethyl (2S,4S)-4-[(1-hydroxynaphthalene-2-carbonyl)amino]-1-(2-methylpropyl)pyrrolidine-2-carboxylate?
ethyl (2S,4S)-4-[(1-hydroxynaphthalene-2-carbonyl)amino]-1-(2-methylpropyl)pyrrolidine-2-carboxylate has a molecular weight of 384.48 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,4S)-4-[(1-hydroxynaphthalene-2-carbonyl)amino]-1-(2-methylpropyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 71715173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).