methyl (2S,4R)-4-(naphthalene-1-carbonylamino)pyrrolidine-2-carboxylate

C17H18N2O3 — CID 118760068

IUPACmethyl (2S,4R)-4-(naphthalene-1-carbonylamino)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](NC(=O)c2cccc3ccccc23)CN1
InChIInChI=1S/C17H18N2O3/c1-22-17(21)15-9-12(10-18-15)19-16(20)14-8-4-6-11-5-2-3-7-13(11)14/h2-8,12,15,18H,9-10H2,1H3,(H,19,20)/t12-,15+/m1/s1
InChIKeyFLIANXOPYVIZFN-DOMZBBRYSA-N
MW298.34 g/mol
LogP1.47
Rot. Bonds3

About methyl (2S,4R)-4-(naphthalene-1-carbonylamino)pyrrolidine-2-carboxylate

methyl (2S,4R)-4-(naphthalene-1-carbonylamino)pyrrolidine-2-carboxylate (PubChem CID 118760068) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is methyl (2S,4R)-4-(naphthalene-1-carbonylamino)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-(naphthalene-1-carbonylamino)pyrrolidine-2-carboxylate
PubChem CID118760068
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Namemethyl (2S,4R)-4-(naphthalene-1-carbonylamino)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](NC(=O)c2cccc3ccccc23)CN1
InChIInChI=1S/C17H18N2O3/c1-22-17(21)15-9-12(10-18-15)19-16(20)14-8-4-6-11-5-2-3-7-13(11)14/h2-8,12,15,18H,9-10H2,1H3,(H,19,20)/t12-,15+/m1/s1
InChIKeyFLIANXOPYVIZFN-DOMZBBRYSA-N
XLogP1.47
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-(naphthalene-1-carbonylamino)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-(naphthalene-1-carbonylamino)pyrrolidine-2-carboxylate (CID 118760068) is methyl (2S,4R)-4-(naphthalene-1-carbonylamino)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-(naphthalene-1-carbonylamino)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-(naphthalene-1-carbonylamino)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](NC(=O)c2cccc3ccccc23)CN1.
What is the InChIKey of methyl (2S,4R)-4-(naphthalene-1-carbonylamino)pyrrolidine-2-carboxylate?
The InChIKey is FLIANXOPYVIZFN-DOMZBBRYSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-22-17(21)15-9-12(10-18-15)19-16(20)14-8-4-6-11-5-2-3-7-13(11)14/h2-8,12,15,18H,9-10H2,1H3,(H,19,20)/t12-,15+/m1/s1.
What are the key properties of methyl (2S,4R)-4-(naphthalene-1-carbonylamino)pyrrolidine-2-carboxylate?
methyl (2S,4R)-4-(naphthalene-1-carbonylamino)pyrrolidine-2-carboxylate has a molecular weight of 298.34 g/mol, XLogP of 1.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-(naphthalene-1-carbonylamino)pyrrolidine-2-carboxylate is sourced from PubChem (CID 118760068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).