(5S)-5-[[6-[amino(hydroxy)methyl]-7-methoxynaphthalen-1-yl]oxymethyl]pyrrolidin-2-one

C17H20N2O4 — CID 167037248

IUPAC(5S)-5-[[6-[amino(hydroxy)methyl]-7-methoxynaphthalen-1-yl]oxymethyl]pyrrolidin-2-one
SMILESCOc1cc2c(OC[C@@H]3CCC(=O)N3)cccc2cc1C(N)O
InChIInChI=1S/C17H20N2O4/c1-22-15-8-12-10(7-13(15)17(18)21)3-2-4-14(12)23-9-11-5-6-16(20)19-11/h2-4,7-8,11,17,21H,5-6,9,18H2,1H3,(H,19,20)/t11-,17?/m0/s1
InChIKeyHJVLRAWSVQOBLF-PIJUOJQZSA-N
MW316.36 g/mol
LogP1.46
Rot. Bonds5

About (5S)-5-[[6-[amino(hydroxy)methyl]-7-methoxynaphthalen-1-yl]oxymethyl]pyrrolidin-2-one

(5S)-5-[[6-[amino(hydroxy)methyl]-7-methoxynaphthalen-1-yl]oxymethyl]pyrrolidin-2-one (PubChem CID 167037248) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is (5S)-5-[[6-[amino(hydroxy)methyl]-7-methoxynaphthalen-1-yl]oxymethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[[6-[amino(hydroxy)methyl]-7-methoxynaphthalen-1-yl]oxymethyl]pyrrolidin-2-one
PubChem CID167037248
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name(5S)-5-[[6-[amino(hydroxy)methyl]-7-methoxynaphthalen-1-yl]oxymethyl]pyrrolidin-2-one
SMILESCOc1cc2c(OC[C@@H]3CCC(=O)N3)cccc2cc1C(N)O
InChIInChI=1S/C17H20N2O4/c1-22-15-8-12-10(7-13(15)17(18)21)3-2-4-14(12)23-9-11-5-6-16(20)19-11/h2-4,7-8,11,17,21H,5-6,9,18H2,1H3,(H,19,20)/t11-,17?/m0/s1
InChIKeyHJVLRAWSVQOBLF-PIJUOJQZSA-N
XLogP1.46
TPSA93.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[6-[amino(hydroxy)methyl]-7-methoxynaphthalen-1-yl]oxymethyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-[[6-[amino(hydroxy)methyl]-7-methoxynaphthalen-1-yl]oxymethyl]pyrrolidin-2-one (CID 167037248) is (5S)-5-[[6-[amino(hydroxy)methyl]-7-methoxynaphthalen-1-yl]oxymethyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[[6-[amino(hydroxy)methyl]-7-methoxynaphthalen-1-yl]oxymethyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[[6-[amino(hydroxy)methyl]-7-methoxynaphthalen-1-yl]oxymethyl]pyrrolidin-2-one is COc1cc2c(OC[C@@H]3CCC(=O)N3)cccc2cc1C(N)O.
What is the InChIKey of (5S)-5-[[6-[amino(hydroxy)methyl]-7-methoxynaphthalen-1-yl]oxymethyl]pyrrolidin-2-one?
The InChIKey is HJVLRAWSVQOBLF-PIJUOJQZSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-22-15-8-12-10(7-13(15)17(18)21)3-2-4-14(12)23-9-11-5-6-16(20)19-11/h2-4,7-8,11,17,21H,5-6,9,18H2,1H3,(H,19,20)/t11-,17?/m0/s1.
What are the key properties of (5S)-5-[[6-[amino(hydroxy)methyl]-7-methoxynaphthalen-1-yl]oxymethyl]pyrrolidin-2-one?
(5S)-5-[[6-[amino(hydroxy)methyl]-7-methoxynaphthalen-1-yl]oxymethyl]pyrrolidin-2-one has a molecular weight of 316.36 g/mol, XLogP of 1.46, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[6-[amino(hydroxy)methyl]-7-methoxynaphthalen-1-yl]oxymethyl]pyrrolidin-2-one is sourced from PubChem (CID 167037248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).