(Z)-7-[(1R,2R,3S,5S)-6,6-dimethyl-2-(1H-pyrrole-2-carbonylamino)-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid

C21H30N2O3 — CID 10594576

IUPAC(Z)-7-[(1R,2R,3S,5S)-6,6-dimethyl-2-(1H-pyrrole-2-carbonylamino)-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
SMILESCC1(C)[C@H]2C[C@H](C/C=C\CCCC(=O)O)[C@@H](NC(=O)c3ccc[nH]3)[C@@H]1C2
InChIInChI=1S/C21H30N2O3/c1-21(2)15-12-14(8-5-3-4-6-10-18(24)25)19(16(21)13-15)23-20(26)17-9-7-11-22-17/h3,5,7,9,11,14-16,19,22H,4,6,8,10,12-13H2,1-2H3,(H,23,26)(H,24,25)/b5-3-/t14-,15-,16-,19+/m0/s1
InChIKeyJHFJJZDYPUTFGU-XYHDIVKCSA-N
MW358.48 g/mol
LogP4.00
Rot. Bonds8

About (Z)-7-[(1R,2R,3S,5S)-6,6-dimethyl-2-(1H-pyrrole-2-carbonylamino)-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid

(Z)-7-[(1R,2R,3S,5S)-6,6-dimethyl-2-(1H-pyrrole-2-carbonylamino)-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid (PubChem CID 10594576) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,3S,5S)-6,6-dimethyl-2-(1H-pyrrole-2-carbonylamino)-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2R,3S,5S)-6,6-dimethyl-2-(1H-pyrrole-2-carbonylamino)-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
PubChem CID10594576
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name(Z)-7-[(1R,2R,3S,5S)-6,6-dimethyl-2-(1H-pyrrole-2-carbonylamino)-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
SMILESCC1(C)[C@H]2C[C@H](C/C=C\CCCC(=O)O)[C@@H](NC(=O)c3ccc[nH]3)[C@@H]1C2
InChIInChI=1S/C21H30N2O3/c1-21(2)15-12-14(8-5-3-4-6-10-18(24)25)19(16(21)13-15)23-20(26)17-9-7-11-22-17/h3,5,7,9,11,14-16,19,22H,4,6,8,10,12-13H2,1-2H3,(H,23,26)(H,24,25)/b5-3-/t14-,15-,16-,19+/m0/s1
InChIKeyJHFJJZDYPUTFGU-XYHDIVKCSA-N
XLogP4.00
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (Z)-7-[(1R,2R,3S,5S)-6,6-dimethyl-2-(1H-pyrrole-2-carbonylamino)-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid with MolForge

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Related Compounds

CID 16110298
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CID 16110299
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CID 16110303
CID 16110303
CID 16110304
CID 16110304
CID 44460705
CID 44460705
CID 44460751
CID 44460751
CID 118718200
CID 118718200
CID 118718201
CID 118718201
CID 127049536
CID 127049536
CID 14536326
CID 14536326
CID 14536334
CID 14536334
CID 51211674
CID 51211674

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2R,3S,5S)-6,6-dimethyl-2-(1H-pyrrole-2-carbonylamino)-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,2R,3S,5S)-6,6-dimethyl-2-(1H-pyrrole-2-carbonylamino)-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid (CID 10594576) is (Z)-7-[(1R,2R,3S,5S)-6,6-dimethyl-2-(1H-pyrrole-2-carbonylamino)-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2R,3S,5S)-6,6-dimethyl-2-(1H-pyrrole-2-carbonylamino)-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2R,3S,5S)-6,6-dimethyl-2-(1H-pyrrole-2-carbonylamino)-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid is CC1(C)[C@H]2C[C@H](C/C=C\CCCC(=O)O)[C@@H](NC(=O)c3ccc[nH]3)[C@@H]1C2.
What is the InChIKey of (Z)-7-[(1R,2R,3S,5S)-6,6-dimethyl-2-(1H-pyrrole-2-carbonylamino)-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid?
The InChIKey is JHFJJZDYPUTFGU-XYHDIVKCSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-21(2)15-12-14(8-5-3-4-6-10-18(24)25)19(16(21)13-15)23-20(26)17-9-7-11-22-17/h3,5,7,9,11,14-16,19,22H,4,6,8,10,12-13H2,1-2H3,(H,23,26)(H,24,25)/b5-3-/t14-,15-,16-,19+/m0/s1.
What are the key properties of (Z)-7-[(1R,2R,3S,5S)-6,6-dimethyl-2-(1H-pyrrole-2-carbonylamino)-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid?
(Z)-7-[(1R,2R,3S,5S)-6,6-dimethyl-2-(1H-pyrrole-2-carbonylamino)-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid has a molecular weight of 358.48 g/mol, XLogP of 4.00, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2R,3S,5S)-6,6-dimethyl-2-(1H-pyrrole-2-carbonylamino)-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid is sourced from PubChem (CID 10594576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).