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

C23H28N2O4 — CID 71715116

IUPACethyl (2S,4S)-1-(cyclobutylmethyl)-4-[(1-hydroxynaphthalene-2-carbonyl)amino]pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H](NC(=O)c2ccc3ccccc3c2O)CN1CC1CCC1
InChIInChI=1S/C23H28N2O4/c1-2-29-23(28)20-12-17(14-25(20)13-15-6-5-7-15)24-22(27)19-11-10-16-8-3-4-9-18(16)21(19)26/h3-4,8-11,15,17,20,26H,2,5-7,12-14H2,1H3,(H,24,27)/t17-,20-/m0/s1
InChIKeyGTKFJPBDXNIJIQ-PXNSSMCTSA-N
MW396.49 g/mol
LogP3.08
Rot. Bonds6

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

ethyl (2S,4S)-1-(cyclobutylmethyl)-4-[(1-hydroxynaphthalene-2-carbonyl)amino]pyrrolidine-2-carboxylate (PubChem CID 71715116) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is ethyl (2S,4S)-1-(cyclobutylmethyl)-4-[(1-hydroxynaphthalene-2-carbonyl)amino]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,4S)-1-(cyclobutylmethyl)-4-[(1-hydroxynaphthalene-2-carbonyl)amino]pyrrolidine-2-carboxylate
PubChem CID71715116
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Nameethyl (2S,4S)-1-(cyclobutylmethyl)-4-[(1-hydroxynaphthalene-2-carbonyl)amino]pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H](NC(=O)c2ccc3ccccc3c2O)CN1CC1CCC1
InChIInChI=1S/C23H28N2O4/c1-2-29-23(28)20-12-17(14-25(20)13-15-6-5-7-15)24-22(27)19-11-10-16-8-3-4-9-18(16)21(19)26/h3-4,8-11,15,17,20,26H,2,5-7,12-14H2,1H3,(H,24,27)/t17-,20-/m0/s1
InChIKeyGTKFJPBDXNIJIQ-PXNSSMCTSA-N
XLogP3.08
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4S)-1-(cyclobutylmethyl)-4-[(1-hydroxynaphthalene-2-carbonyl)amino]pyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S,4S)-1-(cyclobutylmethyl)-4-[(1-hydroxynaphthalene-2-carbonyl)amino]pyrrolidine-2-carboxylate (CID 71715116) is ethyl (2S,4S)-1-(cyclobutylmethyl)-4-[(1-hydroxynaphthalene-2-carbonyl)amino]pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,4S)-1-(cyclobutylmethyl)-4-[(1-hydroxynaphthalene-2-carbonyl)amino]pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S,4S)-1-(cyclobutylmethyl)-4-[(1-hydroxynaphthalene-2-carbonyl)amino]pyrrolidine-2-carboxylate is CCOC(=O)[C@@H]1C[C@H](NC(=O)c2ccc3ccccc3c2O)CN1CC1CCC1.
What is the InChIKey of ethyl (2S,4S)-1-(cyclobutylmethyl)-4-[(1-hydroxynaphthalene-2-carbonyl)amino]pyrrolidine-2-carboxylate?
The InChIKey is GTKFJPBDXNIJIQ-PXNSSMCTSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-2-29-23(28)20-12-17(14-25(20)13-15-6-5-7-15)24-22(27)19-11-10-16-8-3-4-9-18(16)21(19)26/h3-4,8-11,15,17,20,26H,2,5-7,12-14H2,1H3,(H,24,27)/t17-,20-/m0/s1.
What are the key properties of ethyl (2S,4S)-1-(cyclobutylmethyl)-4-[(1-hydroxynaphthalene-2-carbonyl)amino]pyrrolidine-2-carboxylate?
ethyl (2S,4S)-1-(cyclobutylmethyl)-4-[(1-hydroxynaphthalene-2-carbonyl)amino]pyrrolidine-2-carboxylate has a molecular weight of 396.49 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,4S)-1-(cyclobutylmethyl)-4-[(1-hydroxynaphthalene-2-carbonyl)amino]pyrrolidine-2-carboxylate is sourced from PubChem (CID 71715116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).