(2R)-heptan-2-amine;2-[(8R)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetic acid

C20H31NO3 — CID 25141869

IUPAC(2R)-heptan-2-amine;2-[(8R)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetic acid
SMILESCCCCC[C@@H](C)N.O=C(O)C[C@H]1CCc2ccc3c(c21)CCO3
InChIInChI=1S/C13H14O3.C7H17N/c14-12(15)7-9-2-1-8-3-4-11-10(13(8)9)5-6-16-11;1-3-4-5-6-7(2)8/h3-4,9H,1-2,5-7H2,(H,14,15);7H,3-6,8H2,1-2H3/t9-;7-/m11/s1
InChIKeyJBPYBQPWMOMQNN-XPNWLKPYSA-N
MW333.47 g/mol
LogP4.04
Rot. Bonds6

About (2R)-heptan-2-amine;2-[(8R)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetic acid

(2R)-heptan-2-amine;2-[(8R)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetic acid (PubChem CID 25141869) has the molecular formula C20H31NO3 and a molecular weight of 333.47 g/mol. Its IUPAC name is (2R)-heptan-2-amine;2-[(8R)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetic acid.

Molecular Properties

Compound Name(2R)-heptan-2-amine;2-[(8R)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetic acid
PubChem CID25141869
Molecular FormulaC20H31NO3
Molecular Weight333.47 g/mol
Exact Mass333.23
IUPAC Name(2R)-heptan-2-amine;2-[(8R)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetic acid
SMILESCCCCC[C@@H](C)N.O=C(O)C[C@H]1CCc2ccc3c(c21)CCO3
InChIInChI=1S/C13H14O3.C7H17N/c14-12(15)7-9-2-1-8-3-4-11-10(13(8)9)5-6-16-11;1-3-4-5-6-7(2)8/h3-4,9H,1-2,5-7H2,(H,14,15);7H,3-6,8H2,1-2H3/t9-;7-/m11/s1
InChIKeyJBPYBQPWMOMQNN-XPNWLKPYSA-N
XLogP4.04
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 54.04
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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Frequently Asked Questions

What is the IUPAC name of (2R)-heptan-2-amine;2-[(8R)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetic acid?
The IUPAC name of (2R)-heptan-2-amine;2-[(8R)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetic acid (CID 25141869) is (2R)-heptan-2-amine;2-[(8R)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetic acid.
What is the SMILES notation for (2R)-heptan-2-amine;2-[(8R)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetic acid?
The canonical SMILES for (2R)-heptan-2-amine;2-[(8R)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetic acid is CCCCC[C@@H](C)N.O=C(O)C[C@H]1CCc2ccc3c(c21)CCO3.
What is the InChIKey of (2R)-heptan-2-amine;2-[(8R)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetic acid?
The InChIKey is JBPYBQPWMOMQNN-XPNWLKPYSA-N. The full InChI is InChI=1S/C13H14O3.C7H17N/c14-12(15)7-9-2-1-8-3-4-11-10(13(8)9)5-6-16-11;1-3-4-5-6-7(2)8/h3-4,9H,1-2,5-7H2,(H,14,15);7H,3-6,8H2,1-2H3/t9-;7-/m11/s1.
What are the key properties of (2R)-heptan-2-amine;2-[(8R)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetic acid?
(2R)-heptan-2-amine;2-[(8R)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetic acid has a molecular weight of 333.47 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-heptan-2-amine;2-[(8R)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetic acid is sourced from PubChem (CID 25141869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).