7-[(1S,4S,5S,6R)-2,3-bis(ethoxycarbonyl)-6-prop-2-enoxy-2,3-diazabicyclo[2.2.1]heptan-5-yl]heptanoic acid

C21H34N2O7 — CID 90674811

IUPAC7-[(1S,4S,5S,6R)-2,3-bis(ethoxycarbonyl)-6-prop-2-enoxy-2,3-diazabicyclo[2.2.1]heptan-5-yl]heptanoic acid
SMILESC=CCO[C@@H]1[C@@H](CCCCCCC(=O)O)[C@@H]2C[C@@H]1N(C(=O)OCC)N2C(=O)OCC
InChIInChI=1S/C21H34N2O7/c1-4-13-30-19-15(11-9-7-8-10-12-18(24)25)16-14-17(19)23(21(27)29-6-3)22(16)20(26)28-5-2/h4,15-17,19H,1,5-14H2,2-3H3,(H,24,25)/t15-,16-,17-,19+/m0/s1
InChIKeyCQHSTCABPZDRSV-LSTDLKDCSA-N
MW426.51 g/mol
LogP3.59
Rot. Bonds12

About 7-[(1S,4S,5S,6R)-2,3-bis(ethoxycarbonyl)-6-prop-2-enoxy-2,3-diazabicyclo[2.2.1]heptan-5-yl]heptanoic acid

7-[(1S,4S,5S,6R)-2,3-bis(ethoxycarbonyl)-6-prop-2-enoxy-2,3-diazabicyclo[2.2.1]heptan-5-yl]heptanoic acid (PubChem CID 90674811) has the molecular formula C21H34N2O7 and a molecular weight of 426.51 g/mol. Its IUPAC name is 7-[(1S,4S,5S,6R)-2,3-bis(ethoxycarbonyl)-6-prop-2-enoxy-2,3-diazabicyclo[2.2.1]heptan-5-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(1S,4S,5S,6R)-2,3-bis(ethoxycarbonyl)-6-prop-2-enoxy-2,3-diazabicyclo[2.2.1]heptan-5-yl]heptanoic acid
PubChem CID90674811
Molecular FormulaC21H34N2O7
Molecular Weight426.51 g/mol
Exact Mass426.24
IUPAC Name7-[(1S,4S,5S,6R)-2,3-bis(ethoxycarbonyl)-6-prop-2-enoxy-2,3-diazabicyclo[2.2.1]heptan-5-yl]heptanoic acid
SMILESC=CCO[C@@H]1[C@@H](CCCCCCC(=O)O)[C@@H]2C[C@@H]1N(C(=O)OCC)N2C(=O)OCC
InChIInChI=1S/C21H34N2O7/c1-4-13-30-19-15(11-9-7-8-10-12-18(24)25)16-14-17(19)23(21(27)29-6-3)22(16)20(26)28-5-2/h4,15-17,19H,1,5-14H2,2-3H3,(H,24,25)/t15-,16-,17-,19+/m0/s1
InChIKeyCQHSTCABPZDRSV-LSTDLKDCSA-N
XLogP3.59
TPSA105.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-[(1S,4S,5S,6R)-2,3-bis(ethoxycarbonyl)-6-prop-2-enoxy-2,3-diazabicyclo[2.2.1]heptan-5-yl]heptanoic acid with MolForge

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Related Compounds

diethyl (5R,6R)-5-phenyl-6-prop-2-enyl-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 134866146
decanedioic acid;3-methoxyprop-1-ene
CID 175934270
9-(3-ethoxy-3-oxopropoxy)-9-oxononanoic acid
CID 152519011
8-oxo-8-prop-2-enoxyoctanoic acid
CID 71357331
21-ethoxy-21-oxohenicosanoic acid
CID 155487301
23-ethoxy-23-oxotricosanoic acid
CID 67326593
10-(2-butylcyclopropyl)decanoic acid
CID 71374776
8-[(1R,2S)-2-hexylcyclopropyl]octanoic acid
CID 14345320
7-(3-amino-2-bicyclo[2.2.1]heptanyl)heptanoic acid
CID 18377070
8-[3-(7-carboxyheptyl)-4-hexyl-2-octylcyclohexyl]octanoic acid
CID 58224535
(Z)-7-[(1R,2S,3S,4S)-3-prop-2-enoxy-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70469602
2-(4-carboxybutyl)-3-undecylcyclopropane-1-carboxylic acid
CID 70491497

Frequently Asked Questions

What is the IUPAC name of 7-[(1S,4S,5S,6R)-2,3-bis(ethoxycarbonyl)-6-prop-2-enoxy-2,3-diazabicyclo[2.2.1]heptan-5-yl]heptanoic acid?
The IUPAC name of 7-[(1S,4S,5S,6R)-2,3-bis(ethoxycarbonyl)-6-prop-2-enoxy-2,3-diazabicyclo[2.2.1]heptan-5-yl]heptanoic acid (CID 90674811) is 7-[(1S,4S,5S,6R)-2,3-bis(ethoxycarbonyl)-6-prop-2-enoxy-2,3-diazabicyclo[2.2.1]heptan-5-yl]heptanoic acid.
What is the SMILES notation for 7-[(1S,4S,5S,6R)-2,3-bis(ethoxycarbonyl)-6-prop-2-enoxy-2,3-diazabicyclo[2.2.1]heptan-5-yl]heptanoic acid?
The canonical SMILES for 7-[(1S,4S,5S,6R)-2,3-bis(ethoxycarbonyl)-6-prop-2-enoxy-2,3-diazabicyclo[2.2.1]heptan-5-yl]heptanoic acid is C=CCO[C@@H]1[C@@H](CCCCCCC(=O)O)[C@@H]2C[C@@H]1N(C(=O)OCC)N2C(=O)OCC.
What is the InChIKey of 7-[(1S,4S,5S,6R)-2,3-bis(ethoxycarbonyl)-6-prop-2-enoxy-2,3-diazabicyclo[2.2.1]heptan-5-yl]heptanoic acid?
The InChIKey is CQHSTCABPZDRSV-LSTDLKDCSA-N. The full InChI is InChI=1S/C21H34N2O7/c1-4-13-30-19-15(11-9-7-8-10-12-18(24)25)16-14-17(19)23(21(27)29-6-3)22(16)20(26)28-5-2/h4,15-17,19H,1,5-14H2,2-3H3,(H,24,25)/t15-,16-,17-,19+/m0/s1.
What are the key properties of 7-[(1S,4S,5S,6R)-2,3-bis(ethoxycarbonyl)-6-prop-2-enoxy-2,3-diazabicyclo[2.2.1]heptan-5-yl]heptanoic acid?
7-[(1S,4S,5S,6R)-2,3-bis(ethoxycarbonyl)-6-prop-2-enoxy-2,3-diazabicyclo[2.2.1]heptan-5-yl]heptanoic acid has a molecular weight of 426.51 g/mol, XLogP of 3.59, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,4S,5S,6R)-2,3-bis(ethoxycarbonyl)-6-prop-2-enoxy-2,3-diazabicyclo[2.2.1]heptan-5-yl]heptanoic acid is sourced from PubChem (CID 90674811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).