(1R,2S,3R,4R)-3-(dipentylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C19H31NO3 — CID 98298333

IUPAC(1R,2S,3R,4R)-3-(dipentylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCCCCN(CCCCC)C(=O)[C@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C19H31NO3/c1-3-5-7-11-20(12-8-6-4-2)18(21)16-14-9-10-15(13-14)17(16)19(22)23/h9-10,14-17H,3-8,11-13H2,1-2H3,(H,22,23)/t14-,15-,16+,17-/m0/s1
InChIKeyDYNDMDXKLAADIH-NXOAAHMSSA-N
MW321.46 g/mol
LogP3.72
Rot. Bonds10

About (1R,2S,3R,4R)-3-(dipentylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1R,2S,3R,4R)-3-(dipentylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 98298333) has the molecular formula C19H31NO3 and a molecular weight of 321.46 g/mol. Its IUPAC name is (1R,2S,3R,4R)-3-(dipentylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,4R)-3-(dipentylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID98298333
Molecular FormulaC19H31NO3
Molecular Weight321.46 g/mol
Exact Mass321.23
IUPAC Name(1R,2S,3R,4R)-3-(dipentylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCCCCN(CCCCC)C(=O)[C@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C19H31NO3/c1-3-5-7-11-20(12-8-6-4-2)18(21)16-14-9-10-15(13-14)17(16)19(22)23/h9-10,14-17H,3-8,11-13H2,1-2H3,(H,22,23)/t14-,15-,16+,17-/m0/s1
InChIKeyDYNDMDXKLAADIH-NXOAAHMSSA-N
XLogP3.72
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(dioctylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 58722608
(1R,2S,3S,4S)-3-(dibutylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51419039
3-[butyl(2-hydroxyethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 60950043
(1R,2R,3S,4R)-3-(dipropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124680955
(1R,2S,3R,4R)-2-N,2-N,3-N,3-N-tetrapropylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 98532727
3-(dipentylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 68828286
(1R,2S,3R,4R)-3-[bis(carboxymethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98618799
3-[propan-2-yl(propyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 43269308
(2R,3R)-2-N,2-N,3-N,3-N-tetraethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 10040011
3-[2-cyanoethyl(ethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 54876354
(1R,2S,3R,4R)-3-(dimethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98151063
(1R,2R,3R,4R)-3-[[(2S)-butan-2-yl]-[(2R)-butan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124717305

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R)-3-(dipentylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2S,3R,4R)-3-(dipentylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 98298333) is (1R,2S,3R,4R)-3-(dipentylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3R,4R)-3-(dipentylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2S,3R,4R)-3-(dipentylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CCCCCN(CCCCC)C(=O)[C@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2.
What is the InChIKey of (1R,2S,3R,4R)-3-(dipentylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is DYNDMDXKLAADIH-NXOAAHMSSA-N. The full InChI is InChI=1S/C19H31NO3/c1-3-5-7-11-20(12-8-6-4-2)18(21)16-14-9-10-15(13-14)17(16)19(22)23/h9-10,14-17H,3-8,11-13H2,1-2H3,(H,22,23)/t14-,15-,16+,17-/m0/s1.
What are the key properties of (1R,2S,3R,4R)-3-(dipentylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2S,3R,4R)-3-(dipentylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 321.46 g/mol, XLogP of 3.72, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R)-3-(dipentylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 98298333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).