N-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]naphthalene-1-carboxamide

C17H20N2O4 — CID 118718746

IUPACN-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]naphthalene-1-carboxamide
SMILESO=C(NC[C@H]1N[C@H](CO)[C@H](O)[C@@H]1O)c1cccc2ccccc12
InChIInChI=1S/C17H20N2O4/c20-9-14-16(22)15(21)13(19-14)8-18-17(23)12-7-3-5-10-4-1-2-6-11(10)12/h1-7,13-16,19-22H,8-9H2,(H,18,23)/t13-,14-,15-,16+/m1/s1
InChIKeyPTVOZHMLKATFRC-FPCVCCKLSA-N
MW316.36 g/mol
LogP-0.38
Rot. Bonds4

About N-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]naphthalene-1-carboxamide

N-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]naphthalene-1-carboxamide (PubChem CID 118718746) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is N-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]naphthalene-1-carboxamide
PubChem CID118718746
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC NameN-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]naphthalene-1-carboxamide
SMILESO=C(NC[C@H]1N[C@H](CO)[C@H](O)[C@@H]1O)c1cccc2ccccc12
InChIInChI=1S/C17H20N2O4/c20-9-14-16(22)15(21)13(19-14)8-18-17(23)12-7-3-5-10-4-1-2-6-11(10)12/h1-7,13-16,19-22H,8-9H2,(H,18,23)/t13-,14-,15-,16+/m1/s1
InChIKeyPTVOZHMLKATFRC-FPCVCCKLSA-N
XLogP-0.38
TPSA101.82 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 5-0.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]naphthalene-1-carboxamide?
The IUPAC name of N-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]naphthalene-1-carboxamide (CID 118718746) is N-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]naphthalene-1-carboxamide.
What is the SMILES notation for N-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]naphthalene-1-carboxamide?
The canonical SMILES for N-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]naphthalene-1-carboxamide is O=C(NC[C@H]1N[C@H](CO)[C@H](O)[C@@H]1O)c1cccc2ccccc12.
What is the InChIKey of N-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]naphthalene-1-carboxamide?
The InChIKey is PTVOZHMLKATFRC-FPCVCCKLSA-N. The full InChI is InChI=1S/C17H20N2O4/c20-9-14-16(22)15(21)13(19-14)8-18-17(23)12-7-3-5-10-4-1-2-6-11(10)12/h1-7,13-16,19-22H,8-9H2,(H,18,23)/t13-,14-,15-,16+/m1/s1.
What are the key properties of N-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]naphthalene-1-carboxamide?
N-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]naphthalene-1-carboxamide has a molecular weight of 316.36 g/mol, XLogP of -0.38, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]naphthalene-1-carboxamide is sourced from PubChem (CID 118718746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).