4-[2-[(1S,2S,3R,4R)-3-(hexylamino)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid

C21H31NO3 — CID 70514578

IUPAC4-[2-[(1S,2S,3R,4R)-3-(hexylamino)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid
SMILESCCCCCCN[C@@H]1[C@H](CCc2ccc(C(=O)O)cc2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C21H31NO3/c1-2-3-4-5-14-22-20-17(18-12-13-19(20)25-18)11-8-15-6-9-16(10-7-15)21(23)24/h6-7,9-10,17-20,22H,2-5,8,11-14H2,1H3,(H,23,24)/t17-,18+,19-,20-/m1/s1
InChIKeyFPBJUGXIQCRXTO-IYWMVGAKSA-N
MW345.48 g/mol
LogP4.03
Rot. Bonds10

About 4-[2-[(1S,2S,3R,4R)-3-(hexylamino)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid

4-[2-[(1S,2S,3R,4R)-3-(hexylamino)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid (PubChem CID 70514578) has the molecular formula C21H31NO3 and a molecular weight of 345.48 g/mol. Its IUPAC name is 4-[2-[(1S,2S,3R,4R)-3-(hexylamino)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(1S,2S,3R,4R)-3-(hexylamino)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid
PubChem CID70514578
Molecular FormulaC21H31NO3
Molecular Weight345.48 g/mol
Exact Mass345.23
IUPAC Name4-[2-[(1S,2S,3R,4R)-3-(hexylamino)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid
SMILESCCCCCCN[C@@H]1[C@H](CCc2ccc(C(=O)O)cc2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C21H31NO3/c1-2-3-4-5-14-22-20-17(18-12-13-19(20)25-18)11-8-15-6-9-16(10-7-15)21(23)24/h6-7,9-10,17-20,22H,2-5,8,11-14H2,1H3,(H,23,24)/t17-,18+,19-,20-/m1/s1
InChIKeyFPBJUGXIQCRXTO-IYWMVGAKSA-N
XLogP4.03
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[(1R,2R,3S,4S)-3-(heptylamino)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]benzoic acid
CID 70515181
4-[2-[(2S,3S,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid
CID 70497258
4-[2-[(1R,2R,3R,4S)-3-[[hexanoyl(methyl)hydrazinylidene]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid
CID 70514891
(Z)-7-[(1R,2R,3S,4S)-3-(heptylamino)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70411961
4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]benzoic acid
CID 153328423
(Z)-7-[(1R,2R,3R,4S)-3-(pentylamino)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70411698
4-(4-dodecylphenyl)benzoic acid
CID 3092136
4-[2-[(1R,2R,3S,4S)-3-[(E)-4-(4-methylphenyl)-3-oxobut-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid
CID 70498299
4-butylbenzoic acid;zinc
CID 175174767
CID 69445910
CID 69445910
ethane;4-propylbenzoic acid
CID 91047964
N-hexyl-4-propylbenzamide
CID 70894310

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1S,2S,3R,4R)-3-(hexylamino)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[(1S,2S,3R,4R)-3-(hexylamino)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid (CID 70514578) is 4-[2-[(1S,2S,3R,4R)-3-(hexylamino)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[(1S,2S,3R,4R)-3-(hexylamino)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[(1S,2S,3R,4R)-3-(hexylamino)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid is CCCCCCN[C@@H]1[C@H](CCc2ccc(C(=O)O)cc2)[C@@H]2CC[C@H]1O2.
What is the InChIKey of 4-[2-[(1S,2S,3R,4R)-3-(hexylamino)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid?
The InChIKey is FPBJUGXIQCRXTO-IYWMVGAKSA-N. The full InChI is InChI=1S/C21H31NO3/c1-2-3-4-5-14-22-20-17(18-12-13-19(20)25-18)11-8-15-6-9-16(10-7-15)21(23)24/h6-7,9-10,17-20,22H,2-5,8,11-14H2,1H3,(H,23,24)/t17-,18+,19-,20-/m1/s1.
What are the key properties of 4-[2-[(1S,2S,3R,4R)-3-(hexylamino)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid?
4-[2-[(1S,2S,3R,4R)-3-(hexylamino)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid has a molecular weight of 345.48 g/mol, XLogP of 4.03, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1S,2S,3R,4R)-3-(hexylamino)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid is sourced from PubChem (CID 70514578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).