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

C15H30N2O4 — CID 15959285

IUPACN-[[(2R,3R,4R,5R)-1-heptyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]acetamide
SMILESCCCCCCCN1[C@H](CO)[C@@H](O)[C@H](O)[C@H]1CNC(C)=O
InChIInChI=1S/C15H30N2O4/c1-3-4-5-6-7-8-17-12(9-16-11(2)19)14(20)15(21)13(17)10-18/h12-15,18,20-21H,3-10H2,1-2H3,(H,16,19)/t12-,13-,14-,15-/m1/s1
InChIKeyHWKOPHVHQHKBCL-KBUPBQIOSA-N
MW302.42 g/mol
LogP-0.14
Rot. Bonds9

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

N-[[(2R,3R,4R,5R)-1-heptyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]acetamide (PubChem CID 15959285) has the molecular formula C15H30N2O4 and a molecular weight of 302.42 g/mol. Its IUPAC name is N-[[(2R,3R,4R,5R)-1-heptyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(2R,3R,4R,5R)-1-heptyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]acetamide
PubChem CID15959285
Molecular FormulaC15H30N2O4
Molecular Weight302.42 g/mol
Exact Mass302.22
IUPAC NameN-[[(2R,3R,4R,5R)-1-heptyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]acetamide
SMILESCCCCCCCN1[C@H](CO)[C@@H](O)[C@H](O)[C@H]1CNC(C)=O
InChIInChI=1S/C15H30N2O4/c1-3-4-5-6-7-8-17-12(9-16-11(2)19)14(20)15(21)13(17)10-18/h12-15,18,20-21H,3-10H2,1-2H3,(H,16,19)/t12-,13-,14-,15-/m1/s1
InChIKeyHWKOPHVHQHKBCL-KBUPBQIOSA-N
XLogP-0.14
TPSA93.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 5-0.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3R,4R,5R)-1-heptyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]acetamide?
The IUPAC name of N-[[(2R,3R,4R,5R)-1-heptyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]acetamide (CID 15959285) is N-[[(2R,3R,4R,5R)-1-heptyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]acetamide.
What is the SMILES notation for N-[[(2R,3R,4R,5R)-1-heptyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]acetamide?
The canonical SMILES for N-[[(2R,3R,4R,5R)-1-heptyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]acetamide is CCCCCCCN1[C@H](CO)[C@@H](O)[C@H](O)[C@H]1CNC(C)=O.
What is the InChIKey of N-[[(2R,3R,4R,5R)-1-heptyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]acetamide?
The InChIKey is HWKOPHVHQHKBCL-KBUPBQIOSA-N. The full InChI is InChI=1S/C15H30N2O4/c1-3-4-5-6-7-8-17-12(9-16-11(2)19)14(20)15(21)13(17)10-18/h12-15,18,20-21H,3-10H2,1-2H3,(H,16,19)/t12-,13-,14-,15-/m1/s1.
What are the key properties of N-[[(2R,3R,4R,5R)-1-heptyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]acetamide?
N-[[(2R,3R,4R,5R)-1-heptyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]acetamide has a molecular weight of 302.42 g/mol, XLogP of -0.14, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3R,4R,5R)-1-heptyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]acetamide is sourced from PubChem (CID 15959285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).