4-[3-[(3aR,6aS)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]-2-hydroxypropoxy]benzoic acid

C18H25NO5 — CID 136583270

IUPAC4-[3-[(3aR,6aS)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]-2-hydroxypropoxy]benzoic acid
SMILESCC1(C)CN(CC(O)COc2ccc(C(=O)O)cc2)[C@@H]2COC[C@@H]21
InChIInChI=1S/C18H25NO5/c1-18(2)11-19(16-10-23-9-15(16)18)7-13(20)8-24-14-5-3-12(4-6-14)17(21)22/h3-6,13,15-16,20H,7-11H2,1-2H3,(H,21,22)/t13?,15-,16+/m0/s1
InChIKeyTXCFFILMQNLMJY-PXWJKWRZSA-N
MW335.40 g/mol
LogP1.48
Rot. Bonds6

About 4-[3-[(3aR,6aS)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]-2-hydroxypropoxy]benzoic acid

4-[3-[(3aR,6aS)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]-2-hydroxypropoxy]benzoic acid (PubChem CID 136583270) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is 4-[3-[(3aR,6aS)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]-2-hydroxypropoxy]benzoic acid.

Molecular Properties

Compound Name4-[3-[(3aR,6aS)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]-2-hydroxypropoxy]benzoic acid
PubChem CID136583270
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name4-[3-[(3aR,6aS)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]-2-hydroxypropoxy]benzoic acid
SMILESCC1(C)CN(CC(O)COc2ccc(C(=O)O)cc2)[C@@H]2COC[C@@H]21
InChIInChI=1S/C18H25NO5/c1-18(2)11-19(16-10-23-9-15(16)18)7-13(20)8-24-14-5-3-12(4-6-14)17(21)22/h3-6,13,15-16,20H,7-11H2,1-2H3,(H,21,22)/t13?,15-,16+/m0/s1
InChIKeyTXCFFILMQNLMJY-PXWJKWRZSA-N
XLogP1.48
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[3-[(3aR,6aS)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]-2-hydroxypropoxy]benzoic acid with MolForge

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Related Compounds

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4-[3-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-hydroxypropoxy]benzoic acid
CID 154763088
1-[4-[3-(3,3-dimethylmorpholin-4-yl)-2-hydroxypropoxy]phenyl]ethanone
CID 47527320
4-(3-fluoro-2-hydroxypropoxy)benzoic acid
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methyl 4-[(2R)-3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-hydroxypropoxy]benzoate
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4-[2-hydroxy-3-(5-methyltetrazol-2-yl)propoxy]benzoic acid
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CID 977024
methyl 4-[(2R)-3-[(2R,5R)-2,5-dimethylmorpholin-4-yl]-2-hydroxypropoxy]benzoate
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methyl 4-[3-(2,5-dimethylmorpholin-4-yl)-2-hydroxypropoxy]benzoate
CID 47025128
methyl 4-[(2R)-3-[(2S,5R)-2,5-dimethylmorpholin-4-yl]-2-hydroxypropoxy]benzoate
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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3aR,6aS)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]-2-hydroxypropoxy]benzoic acid?
The IUPAC name of 4-[3-[(3aR,6aS)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]-2-hydroxypropoxy]benzoic acid (CID 136583270) is 4-[3-[(3aR,6aS)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]-2-hydroxypropoxy]benzoic acid.
What is the SMILES notation for 4-[3-[(3aR,6aS)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]-2-hydroxypropoxy]benzoic acid?
The canonical SMILES for 4-[3-[(3aR,6aS)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]-2-hydroxypropoxy]benzoic acid is CC1(C)CN(CC(O)COc2ccc(C(=O)O)cc2)[C@@H]2COC[C@@H]21.
What is the InChIKey of 4-[3-[(3aR,6aS)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]-2-hydroxypropoxy]benzoic acid?
The InChIKey is TXCFFILMQNLMJY-PXWJKWRZSA-N. The full InChI is InChI=1S/C18H25NO5/c1-18(2)11-19(16-10-23-9-15(16)18)7-13(20)8-24-14-5-3-12(4-6-14)17(21)22/h3-6,13,15-16,20H,7-11H2,1-2H3,(H,21,22)/t13?,15-,16+/m0/s1.
What are the key properties of 4-[3-[(3aR,6aS)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]-2-hydroxypropoxy]benzoic acid?
4-[3-[(3aR,6aS)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]-2-hydroxypropoxy]benzoic acid has a molecular weight of 335.40 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3aR,6aS)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]-2-hydroxypropoxy]benzoic acid is sourced from PubChem (CID 136583270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).