(2R)-3-methylbutan-2-amine;2-[(8S)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetic acid

C18H27NO3 — CID 25143058

IUPAC(2R)-3-methylbutan-2-amine;2-[(8S)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetic acid
SMILESCC(C)[C@@H](C)N.O=C(O)C[C@@H]1CCc2ccc3c(c21)CCO3
InChIInChI=1S/C13H14O3.C5H13N/c14-12(15)7-9-2-1-8-3-4-11-10(13(8)9)5-6-16-11;1-4(2)5(3)6/h3-4,9H,1-2,5-7H2,(H,14,15);4-5H,6H2,1-3H3/t9-;5-/m01/s1
InChIKeyUOSZETZBLAPCJB-OLMGLERVSA-N
MW305.42 g/mol
LogP3.12
Rot. Bonds3

About (2R)-3-methylbutan-2-amine;2-[(8S)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetic acid

(2R)-3-methylbutan-2-amine;2-[(8S)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetic acid (PubChem CID 25143058) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is (2R)-3-methylbutan-2-amine;2-[(8S)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetic acid.

Molecular Properties

Compound Name(2R)-3-methylbutan-2-amine;2-[(8S)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetic acid
PubChem CID25143058
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name(2R)-3-methylbutan-2-amine;2-[(8S)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetic acid
SMILESCC(C)[C@@H](C)N.O=C(O)C[C@@H]1CCc2ccc3c(c21)CCO3
InChIInChI=1S/C13H14O3.C5H13N/c14-12(15)7-9-2-1-8-3-4-11-10(13(8)9)5-6-16-11;1-4(2)5(3)6/h3-4,9H,1-2,5-7H2,(H,14,15);4-5H,6H2,1-3H3/t9-;5-/m01/s1
InChIKeyUOSZETZBLAPCJB-OLMGLERVSA-N
XLogP3.12
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R)-3-methylbutan-2-amine;2-[(8S)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetic acid with MolForge

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Related Compounds

(2R)-heptan-2-amine;2-[(8R)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetic acid
CID 25141869
(1S)-1-(3,4-dimethoxyphenyl)ethanamine;2-[(8S)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetic acid
CID 25142916
(1S)-2,3-dihydro-1H-inden-1-amine;2-[(8S)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetic acid
CID 25143055
2-methyl-N-[2-[(8S)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]ethyl]propanamide
CID 11708851
5-(2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl)pentanamide
CID 68574218
N-methyl-3-(2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl)propanamide
CID 86582866
N-(cyanomethyl)-2-hydroxy-3-(2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl)propanamide
CID 86580764
2-hydroxy-N-prop-2-ynyl-3-[(8S)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]propanamide
CID 141370420
N-ethyl-3-(2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl)propanamide
CID 86582867
CID 172788716
CID 172788716
2-[(8S)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetonitrile
CID 45278777
2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-carbaldehyde
CID 163948359

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methylbutan-2-amine;2-[(8S)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetic acid?
The IUPAC name of (2R)-3-methylbutan-2-amine;2-[(8S)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetic acid (CID 25143058) is (2R)-3-methylbutan-2-amine;2-[(8S)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetic acid.
What is the SMILES notation for (2R)-3-methylbutan-2-amine;2-[(8S)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetic acid?
The canonical SMILES for (2R)-3-methylbutan-2-amine;2-[(8S)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetic acid is CC(C)[C@@H](C)N.O=C(O)C[C@@H]1CCc2ccc3c(c21)CCO3.
What is the InChIKey of (2R)-3-methylbutan-2-amine;2-[(8S)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetic acid?
The InChIKey is UOSZETZBLAPCJB-OLMGLERVSA-N. The full InChI is InChI=1S/C13H14O3.C5H13N/c14-12(15)7-9-2-1-8-3-4-11-10(13(8)9)5-6-16-11;1-4(2)5(3)6/h3-4,9H,1-2,5-7H2,(H,14,15);4-5H,6H2,1-3H3/t9-;5-/m01/s1.
What are the key properties of (2R)-3-methylbutan-2-amine;2-[(8S)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetic acid?
(2R)-3-methylbutan-2-amine;2-[(8S)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetic acid has a molecular weight of 305.42 g/mol, XLogP of 3.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methylbutan-2-amine;2-[(8S)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetic acid is sourced from PubChem (CID 25143058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).