(3R,9S)-3-benzyl-9-methoxycarbonyl-3-(prop-2-enoxycarbonylamino)-5-azoniaspiro[4.4]nonan-4-olate

C21H28N2O5 — CID 44574779

IUPAC(3R,9S)-3-benzyl-9-methoxycarbonyl-3-(prop-2-enoxycarbonylamino)-5-azoniaspiro[4.4]nonan-4-olate
SMILESC=CCOC(=O)N[C@]1(Cc2ccccc2)CC[N+]2(CCC[C@H]2C(=O)OC)C1[O-]
InChIInChI=1S/C21H28N2O5/c1-3-14-28-20(26)22-21(15-16-8-5-4-6-9-16)11-13-23(19(21)25)12-7-10-17(23)18(24)27-2/h3-6,8-9,17,19H,1,7,10-15H2,2H3,(H,22,26)/t17-,19?,21-,23?/m0/s1
InChIKeyBCDWGPXFWBFXES-MUAQXQJPSA-N
MW388.46 g/mol
LogP1.12
Rot. Bonds6

About (3R,9S)-3-benzyl-9-methoxycarbonyl-3-(prop-2-enoxycarbonylamino)-5-azoniaspiro[4.4]nonan-4-olate

(3R,9S)-3-benzyl-9-methoxycarbonyl-3-(prop-2-enoxycarbonylamino)-5-azoniaspiro[4.4]nonan-4-olate (PubChem CID 44574779) has the molecular formula C21H28N2O5 and a molecular weight of 388.46 g/mol. Its IUPAC name is (3R,9S)-3-benzyl-9-methoxycarbonyl-3-(prop-2-enoxycarbonylamino)-5-azoniaspiro[4.4]nonan-4-olate.

Molecular Properties

Compound Name(3R,9S)-3-benzyl-9-methoxycarbonyl-3-(prop-2-enoxycarbonylamino)-5-azoniaspiro[4.4]nonan-4-olate
PubChem CID44574779
Molecular FormulaC21H28N2O5
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Name(3R,9S)-3-benzyl-9-methoxycarbonyl-3-(prop-2-enoxycarbonylamino)-5-azoniaspiro[4.4]nonan-4-olate
SMILESC=CCOC(=O)N[C@]1(Cc2ccccc2)CC[N+]2(CCC[C@H]2C(=O)OC)C1[O-]
InChIInChI=1S/C21H28N2O5/c1-3-14-28-20(26)22-21(15-16-8-5-4-6-9-16)11-13-23(19(21)25)12-7-10-17(23)18(24)27-2/h3-6,8-9,17,19H,1,7,10-15H2,2H3,(H,22,26)/t17-,19?,21-,23?/m0/s1
InChIKeyBCDWGPXFWBFXES-MUAQXQJPSA-N
XLogP1.12
TPSA87.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,9S)-3-benzyl-9-methoxycarbonyl-3-(prop-2-enoxycarbonylamino)-5-azoniaspiro[4.4]nonan-4-olate?
The IUPAC name of (3R,9S)-3-benzyl-9-methoxycarbonyl-3-(prop-2-enoxycarbonylamino)-5-azoniaspiro[4.4]nonan-4-olate (CID 44574779) is (3R,9S)-3-benzyl-9-methoxycarbonyl-3-(prop-2-enoxycarbonylamino)-5-azoniaspiro[4.4]nonan-4-olate.
What is the SMILES notation for (3R,9S)-3-benzyl-9-methoxycarbonyl-3-(prop-2-enoxycarbonylamino)-5-azoniaspiro[4.4]nonan-4-olate?
The canonical SMILES for (3R,9S)-3-benzyl-9-methoxycarbonyl-3-(prop-2-enoxycarbonylamino)-5-azoniaspiro[4.4]nonan-4-olate is C=CCOC(=O)N[C@]1(Cc2ccccc2)CC[N+]2(CCC[C@H]2C(=O)OC)C1[O-].
What is the InChIKey of (3R,9S)-3-benzyl-9-methoxycarbonyl-3-(prop-2-enoxycarbonylamino)-5-azoniaspiro[4.4]nonan-4-olate?
The InChIKey is BCDWGPXFWBFXES-MUAQXQJPSA-N. The full InChI is InChI=1S/C21H28N2O5/c1-3-14-28-20(26)22-21(15-16-8-5-4-6-9-16)11-13-23(19(21)25)12-7-10-17(23)18(24)27-2/h3-6,8-9,17,19H,1,7,10-15H2,2H3,(H,22,26)/t17-,19?,21-,23?/m0/s1.
What are the key properties of (3R,9S)-3-benzyl-9-methoxycarbonyl-3-(prop-2-enoxycarbonylamino)-5-azoniaspiro[4.4]nonan-4-olate?
(3R,9S)-3-benzyl-9-methoxycarbonyl-3-(prop-2-enoxycarbonylamino)-5-azoniaspiro[4.4]nonan-4-olate has a molecular weight of 388.46 g/mol, XLogP of 1.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,9S)-3-benzyl-9-methoxycarbonyl-3-(prop-2-enoxycarbonylamino)-5-azoniaspiro[4.4]nonan-4-olate is sourced from PubChem (CID 44574779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).