CID 91506514

C22H36B2N2O7 — CID 91506514

IUPAC—
SMILESC=C1C[C@H](C(=O)N[B]C)[C@@H](C(=O)OCC)C1.C=C1C[C@H](C(=O)O)[C@@H](C(=O)OCC)C1.C[B]N
InChIInChI=1S/C11H17BNO3.C10H14O4.CH5BN/c1-4-16-11(15)9-6-7(2)5-8(9)10(14)13-12-3;1-3-14-10(13)8-5-6(2)4-7(8)9(11)12;1-2-3/h8-9H,2,4-6H2,1,3H3,(H,13,14);7-8H,2-5H2,1H3,(H,11,12);3H2,1H3/t8-,9-;7-,8-;/m00./s1
InChIKeyMIXHPWBBCKFBJT-RNVPRAKLSA-N
MW462.16 g/mol
LogP1.74
Rot. Bonds7

About CID 91506514

CID 91506514 (PubChem CID 91506514) has the molecular formula C22H36B2N2O7 and a molecular weight of 462.16 g/mol.

Molecular Properties

Compound NameCID 91506514
PubChem CID91506514
Molecular FormulaC22H36B2N2O7
Molecular Weight462.16 g/mol
Exact Mass462.27
IUPAC Name—
SMILESC=C1C[C@H](C(=O)N[B]C)[C@@H](C(=O)OCC)C1.C=C1C[C@H](C(=O)O)[C@@H](C(=O)OCC)C1.C[B]N
InChIInChI=1S/C11H17BNO3.C10H14O4.CH5BN/c1-4-16-11(15)9-6-7(2)5-8(9)10(14)13-12-3;1-3-14-10(13)8-5-6(2)4-7(8)9(11)12;1-2-3/h8-9H,2,4-6H2,1,3H3,(H,13,14);7-8H,2-5H2,1H3,(H,11,12);3H2,1H3/t8-,9-;7-,8-;/m00./s1
InChIKeyMIXHPWBBCKFBJT-RNVPRAKLSA-N
XLogP1.74
TPSA145.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.16
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(1R,6R)-6-ethoxycarbonyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 36691021
trans-diethyl (1S,2S)-4-propan-2-ylidenecyclopentane-1,2-dicarboxylate
CID 22215804
2-ethoxycarbonylcyclobutane-1-carboxylic acid
CID 19889622
cis-diethyl (1S,2R)-4-oxocyclopentane-1,2-dicarboxylate
CID 26967535
(1R,2R,4R)-2-ethoxycarbonyl-4-hydroxycyclopentane-1-carboxylic acid
CID 59619444
ethyl 2-(cyanomethylcarbamoyl)-4-oxocyclopentane-1-carboxylate
CID 91236922
ethyl 2-phenylcyclopropane-1-carboxylate;2-phenylcyclopropane-1-carboxylic acid
CID 70636165
diethyl 3,4-dimethylcyclopent-3-ene-1,2-dicarboxylate
CID 66938095
methyl 2-methyl-4-methylidenecyclopentane-1-carboxylate
CID 565539
tris(ethane-1,2-diol);2-ethoxycarbonylcyclohexane-1-carboxylic acid
CID 67954498
diethyl 4-methylcyclohex-4-ene-1,2-dicarboxylate
CID 564350
diethyl 4-oxocyclohexane-1,2-dicarboxylate
CID 14062941

Frequently Asked Questions

What is the IUPAC name of CID 91506514?
The IUPAC name of CID 91506514 (CID 91506514) is not available.
What is the SMILES notation for CID 91506514?
The canonical SMILES for CID 91506514 is C=C1C[C@H](C(=O)N[B]C)[C@@H](C(=O)OCC)C1.C=C1C[C@H](C(=O)O)[C@@H](C(=O)OCC)C1.C[B]N.
What is the InChIKey of CID 91506514?
The InChIKey is MIXHPWBBCKFBJT-RNVPRAKLSA-N. The full InChI is InChI=1S/C11H17BNO3.C10H14O4.CH5BN/c1-4-16-11(15)9-6-7(2)5-8(9)10(14)13-12-3;1-3-14-10(13)8-5-6(2)4-7(8)9(11)12;1-2-3/h8-9H,2,4-6H2,1,3H3,(H,13,14);7-8H,2-5H2,1H3,(H,11,12);3H2,1H3/t8-,9-;7-,8-;/m00./s1.
What are the key properties of CID 91506514?
CID 91506514 has a molecular weight of 462.16 g/mol, XLogP of 1.74, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91506514 is sourced from PubChem (CID 91506514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).