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

C17H24N2O4 — CID 139258463

IUPACN-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
SMILESO=C(NC[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O)C1CCc2ccccc2C1
InChIInChI=1S/C17H24N2O4/c20-9-14-16(22)15(21)13(19-14)8-18-17(23)12-6-5-10-3-1-2-4-11(10)7-12/h1-4,12-16,19-22H,5-9H2,(H,18,23)/t12?,13-,14-,15-,16-/m1/s1
InChIKeyHFCOEKJZYDAAPO-PBKGSFDCSA-N
MW320.39 g/mol
LogP-1.04
Rot. Bonds4

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

N-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide (PubChem CID 139258463) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is N-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
PubChem CID139258463
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC NameN-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
SMILESO=C(NC[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O)C1CCc2ccccc2C1
InChIInChI=1S/C17H24N2O4/c20-9-14-16(22)15(21)13(19-14)8-18-17(23)12-6-5-10-3-1-2-4-11(10)7-12/h1-4,12-16,19-22H,5-9H2,(H,18,23)/t12?,13-,14-,15-,16-/m1/s1
InChIKeyHFCOEKJZYDAAPO-PBKGSFDCSA-N
XLogP-1.04
TPSA101.82 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 5-1.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
The IUPAC name of N-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide (CID 139258463) is N-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide.
What is the SMILES notation for N-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
The canonical SMILES for N-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide is O=C(NC[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O)C1CCc2ccccc2C1.
What is the InChIKey of N-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
The InChIKey is HFCOEKJZYDAAPO-PBKGSFDCSA-N. The full InChI is InChI=1S/C17H24N2O4/c20-9-14-16(22)15(21)13(19-14)8-18-17(23)12-6-5-10-3-1-2-4-11(10)7-12/h1-4,12-16,19-22H,5-9H2,(H,18,23)/t12?,13-,14-,15-,16-/m1/s1.
What are the key properties of N-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
N-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide has a molecular weight of 320.39 g/mol, XLogP of -1.04, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide is sourced from PubChem (CID 139258463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).