(E)-3-[3-[1-[(7-ethyl-2-bicyclo[3.3.1]nonanyl)amino]-2-methyl-1-oxopropan-2-yl]phenyl]prop-2-enoic acid

C24H33NO3 — CID 122691789

IUPAC(E)-3-[3-[1-[(7-ethyl-2-bicyclo[3.3.1]nonanyl)amino]-2-methyl-1-oxopropan-2-yl]phenyl]prop-2-enoic acid
SMILESCCC1CC2CCC(NC(=O)C(C)(C)c3cccc(/C=C/C(=O)O)c3)C(C1)C2
InChIInChI=1S/C24H33NO3/c1-4-16-12-18-8-10-21(19(13-16)14-18)25-23(28)24(2,3)20-7-5-6-17(15-20)9-11-22(26)27/h5-7,9,11,15-16,18-19,21H,4,8,10,12-14H2,1-3H3,(H,25,28)(H,26,27)/b11-9+
InChIKeyZLPQTBMBCGZZBU-PKNBQFBNSA-N
MW383.53 g/mol
LogP4.78
Rot. Bonds6

About (E)-3-[3-[1-[(7-ethyl-2-bicyclo[3.3.1]nonanyl)amino]-2-methyl-1-oxopropan-2-yl]phenyl]prop-2-enoic acid

(E)-3-[3-[1-[(7-ethyl-2-bicyclo[3.3.1]nonanyl)amino]-2-methyl-1-oxopropan-2-yl]phenyl]prop-2-enoic acid (PubChem CID 122691789) has the molecular formula C24H33NO3 and a molecular weight of 383.53 g/mol. Its IUPAC name is (E)-3-[3-[1-[(7-ethyl-2-bicyclo[3.3.1]nonanyl)amino]-2-methyl-1-oxopropan-2-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[1-[(7-ethyl-2-bicyclo[3.3.1]nonanyl)amino]-2-methyl-1-oxopropan-2-yl]phenyl]prop-2-enoic acid
PubChem CID122691789
Molecular FormulaC24H33NO3
Molecular Weight383.53 g/mol
Exact Mass383.25
IUPAC Name(E)-3-[3-[1-[(7-ethyl-2-bicyclo[3.3.1]nonanyl)amino]-2-methyl-1-oxopropan-2-yl]phenyl]prop-2-enoic acid
SMILESCCC1CC2CCC(NC(=O)C(C)(C)c3cccc(/C=C/C(=O)O)c3)C(C1)C2
InChIInChI=1S/C24H33NO3/c1-4-16-12-18-8-10-21(19(13-16)14-18)25-23(28)24(2,3)20-7-5-6-17(15-20)9-11-22(26)27/h5-7,9,11,15-16,18-19,21H,4,8,10,12-14H2,1-3H3,(H,25,28)(H,26,27)/b11-9+
InChIKeyZLPQTBMBCGZZBU-PKNBQFBNSA-N
XLogP4.78
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.53
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[1-[(7-ethyl-2-bicyclo[3.3.1]nonanyl)amino]-2-methyl-1-oxopropan-2-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[1-[(7-ethyl-2-bicyclo[3.3.1]nonanyl)amino]-2-methyl-1-oxopropan-2-yl]phenyl]prop-2-enoic acid (CID 122691789) is (E)-3-[3-[1-[(7-ethyl-2-bicyclo[3.3.1]nonanyl)amino]-2-methyl-1-oxopropan-2-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[1-[(7-ethyl-2-bicyclo[3.3.1]nonanyl)amino]-2-methyl-1-oxopropan-2-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[1-[(7-ethyl-2-bicyclo[3.3.1]nonanyl)amino]-2-methyl-1-oxopropan-2-yl]phenyl]prop-2-enoic acid is CCC1CC2CCC(NC(=O)C(C)(C)c3cccc(/C=C/C(=O)O)c3)C(C1)C2.
What is the InChIKey of (E)-3-[3-[1-[(7-ethyl-2-bicyclo[3.3.1]nonanyl)amino]-2-methyl-1-oxopropan-2-yl]phenyl]prop-2-enoic acid?
The InChIKey is ZLPQTBMBCGZZBU-PKNBQFBNSA-N. The full InChI is InChI=1S/C24H33NO3/c1-4-16-12-18-8-10-21(19(13-16)14-18)25-23(28)24(2,3)20-7-5-6-17(15-20)9-11-22(26)27/h5-7,9,11,15-16,18-19,21H,4,8,10,12-14H2,1-3H3,(H,25,28)(H,26,27)/b11-9+.
What are the key properties of (E)-3-[3-[1-[(7-ethyl-2-bicyclo[3.3.1]nonanyl)amino]-2-methyl-1-oxopropan-2-yl]phenyl]prop-2-enoic acid?
(E)-3-[3-[1-[(7-ethyl-2-bicyclo[3.3.1]nonanyl)amino]-2-methyl-1-oxopropan-2-yl]phenyl]prop-2-enoic acid has a molecular weight of 383.53 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[1-[(7-ethyl-2-bicyclo[3.3.1]nonanyl)amino]-2-methyl-1-oxopropan-2-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 122691789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).