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

C21H31NO3 — CID 70515181

IUPAC4-[[(1R,2R,3S,4S)-3-(heptylamino)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]benzoic acid
SMILESCCCCCCCN[C@H]1[C@@H](Cc2ccc(C(=O)O)cc2)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C21H31NO3/c1-2-3-4-5-6-13-22-20-17(18-11-12-19(20)25-18)14-15-7-9-16(10-8-15)21(23)24/h7-10,17-20,22H,2-6,11-14H2,1H3,(H,23,24)/t17-,18+,19-,20-/m0/s1
InChIKeyRIDARZFAMMQDJB-YRPNKDGESA-N
MW345.48 g/mol
LogP4.03
Rot. Bonds10

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

4-[[(1R,2R,3S,4S)-3-(heptylamino)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]benzoic acid (PubChem CID 70515181) has the molecular formula C21H31NO3 and a molecular weight of 345.48 g/mol. Its IUPAC name is 4-[[(1R,2R,3S,4S)-3-(heptylamino)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(1R,2R,3S,4S)-3-(heptylamino)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]benzoic acid
PubChem CID70515181
Molecular FormulaC21H31NO3
Molecular Weight345.48 g/mol
Exact Mass345.23
IUPAC Name4-[[(1R,2R,3S,4S)-3-(heptylamino)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]benzoic acid
SMILESCCCCCCCN[C@H]1[C@@H](Cc2ccc(C(=O)O)cc2)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C21H31NO3/c1-2-3-4-5-6-13-22-20-17(18-11-12-19(20)25-18)14-15-7-9-16(10-8-15)21(23)24/h7-10,17-20,22H,2-6,11-14H2,1H3,(H,23,24)/t17-,18+,19-,20-/m0/s1
InChIKeyRIDARZFAMMQDJB-YRPNKDGESA-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-[2-[(1S,2S,3R,4R)-3-(hexylamino)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid
CID 70514578
(Z)-7-[(1R,2R,3S,4S)-3-(heptylamino)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70411961
(Z)-7-[(1R,2R,3R,4S)-3-(pentylamino)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70411698
4-[2-[(2S,3S,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid
CID 70497258
CID 131885807
CID 131885807
4-[2-[(1R,2R,3R,4S)-3-[[hexanoyl(methyl)hydrazinylidene]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid
CID 70514891
4-(4-dodecylphenyl)benzoic acid
CID 3092136
4-[[(2R,3S,4S)-3-(3-cyclohexyl-3-hydroxyprop-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]benzoic acid
CID 54463958
hexadecane;4-hydroxybenzoic acid
CID 66671223
4-[[4-(octadecylamino)phenyl]diazenyl]benzoic acid
CID 3321705
2-[3-[[(1S,2S,3R,4R)-3-(3-hexoxypropyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenoxy]acetic acid
CID 18598925
2-[3-[[(1S,2S,3R,4R)-3-(2-hexoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenoxy]acetic acid
CID 18598920

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,2R,3S,4S)-3-(heptylamino)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(1R,2R,3S,4S)-3-(heptylamino)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]benzoic acid (CID 70515181) is 4-[[(1R,2R,3S,4S)-3-(heptylamino)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(1R,2R,3S,4S)-3-(heptylamino)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(1R,2R,3S,4S)-3-(heptylamino)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]benzoic acid is CCCCCCCN[C@H]1[C@@H](Cc2ccc(C(=O)O)cc2)[C@H]2CC[C@@H]1O2.
What is the InChIKey of 4-[[(1R,2R,3S,4S)-3-(heptylamino)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]benzoic acid?
The InChIKey is RIDARZFAMMQDJB-YRPNKDGESA-N. The full InChI is InChI=1S/C21H31NO3/c1-2-3-4-5-6-13-22-20-17(18-11-12-19(20)25-18)14-15-7-9-16(10-8-15)21(23)24/h7-10,17-20,22H,2-6,11-14H2,1H3,(H,23,24)/t17-,18+,19-,20-/m0/s1.
What are the key properties of 4-[[(1R,2R,3S,4S)-3-(heptylamino)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]benzoic acid?
4-[[(1R,2R,3S,4S)-3-(heptylamino)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]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-[[(1R,2R,3S,4S)-3-(heptylamino)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]benzoic acid is sourced from PubChem (CID 70515181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).