(1R,2S,3R,4R)-3-(dipentylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C18H31NO4 — CID 124719753

IUPAC(1R,2S,3R,4R)-3-(dipentylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCCCCN(CCCCC)C(=O)[C@@H]1[C@H](C(=O)O)[C@H]2CC[C@H]1O2
InChIInChI=1S/C18H31NO4/c1-3-5-7-11-19(12-8-6-4-2)17(20)15-13-9-10-14(23-13)16(15)18(21)22/h13-16H,3-12H2,1-2H3,(H,21,22)/t13-,14-,15+,16-/m1/s1
InChIKeyHVCLRHYUTXIILF-LVQVYYBASA-N
MW325.45 g/mol
LogP3.07
Rot. Bonds10

About (1R,2S,3R,4R)-3-(dipentylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

(1R,2S,3R,4R)-3-(dipentylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 124719753) has the molecular formula C18H31NO4 and a molecular weight of 325.45 g/mol. Its IUPAC name is (1R,2S,3R,4R)-3-(dipentylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,4R)-3-(dipentylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID124719753
Molecular FormulaC18H31NO4
Molecular Weight325.45 g/mol
Exact Mass325.23
IUPAC Name(1R,2S,3R,4R)-3-(dipentylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCCCCN(CCCCC)C(=O)[C@@H]1[C@H](C(=O)O)[C@H]2CC[C@H]1O2
InChIInChI=1S/C18H31NO4/c1-3-5-7-11-19(12-8-6-4-2)17(20)15-13-9-10-14(23-13)16(15)18(21)22/h13-16H,3-12H2,1-2H3,(H,21,22)/t13-,14-,15+,16-/m1/s1
InChIKeyHVCLRHYUTXIILF-LVQVYYBASA-N
XLogP3.07
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,3S,4S)-3-(diethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98297201
(1S,2R,3S,4R)-3-(diethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 11922867
3-(dipentylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 68828286
(1R,2S,3R,4R)-3-(dipentylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98298333
3-[hydroxy(methyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 130949991
3-(dioctylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 58722608
(1S,4R)-3-(octadecylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 70879758
(1S,4R)-3-(dodecylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 52949195
(1R,4S)-3-acetyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 59351997
2-(dipentylcarbamoyl)cyclopentane-1-carboxylic acid
CID 103978393
potassium (1R,2R,3S,4R)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 85469394
(2R,5S)-5-[hexyl(2-hydroxyethyl)carbamoyl]oxolane-2-carboxylic acid
CID 102944931

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R)-3-(dipentylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1R,2S,3R,4R)-3-(dipentylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 124719753) is (1R,2S,3R,4R)-3-(dipentylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3R,4R)-3-(dipentylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1R,2S,3R,4R)-3-(dipentylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is CCCCCN(CCCCC)C(=O)[C@@H]1[C@H](C(=O)O)[C@H]2CC[C@H]1O2.
What is the InChIKey of (1R,2S,3R,4R)-3-(dipentylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is HVCLRHYUTXIILF-LVQVYYBASA-N. The full InChI is InChI=1S/C18H31NO4/c1-3-5-7-11-19(12-8-6-4-2)17(20)15-13-9-10-14(23-13)16(15)18(21)22/h13-16H,3-12H2,1-2H3,(H,21,22)/t13-,14-,15+,16-/m1/s1.
What are the key properties of (1R,2S,3R,4R)-3-(dipentylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
(1R,2S,3R,4R)-3-(dipentylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 325.45 g/mol, XLogP of 3.07, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R)-3-(dipentylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 124719753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).