CID 159387786

C20H35B2I2N3O5 — CID 159387786

IUPAC—
SMILESCC1=C(N)CN(C(=O)OC(C)(C)C)C1.CC1CN(C(=O)OC(C)(C)C)CC1=O.II.[B].[B]
InChIInChI=1S/C10H18N2O2.C10H17NO3.2B.I2/c1-7-5-12(6-8(7)11)9(13)14-10(2,3)4;1-7-5-11(6-8(7)12)9(13)14-10(2,3)4;;;1-2/h5-6,11H2,1-4H3;7H,5-6H2,1-4H3;;;
InChIKeyMURAFVDXMLWKEO-UHFFFAOYSA-N
MW672.95 g/mol
LogP3.92
Rot. Bonds

About CID 159387786

CID 159387786 (PubChem CID 159387786) has the molecular formula C20H35B2I2N3O5 and a molecular weight of 672.95 g/mol.

Molecular Properties

Compound NameCID 159387786
PubChem CID159387786
Molecular FormulaC20H35B2I2N3O5
Molecular Weight672.95 g/mol
Exact Mass673.09
IUPAC Name—
SMILESCC1=C(N)CN(C(=O)OC(C)(C)C)C1.CC1CN(C(=O)OC(C)(C)C)CC1=O.II.[B].[B]
InChIInChI=1S/C10H18N2O2.C10H17NO3.2B.I2/c1-7-5-12(6-8(7)11)9(13)14-10(2,3)4;1-7-5-11(6-8(7)12)9(13)14-10(2,3)4;;;1-2/h5-6,11H2,1-4H3;7H,5-6H2,1-4H3;;;
InChIKeyMURAFVDXMLWKEO-UHFFFAOYSA-N
XLogP3.92
TPSA102.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.95
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze CID 159387786 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (4R)-4-methyl-3-oxopiperidine-1-carboxylate
CID 97007931
tert-butyl 3-fluoro-4-oxopyrrolidine-1-carboxylate
CID 45158916
tert-butyl 3-methyl-4-oxoazepane-1-carboxylate;hydrochloride
CID 133063383
tert-butyl (3S)-3-methyl-5-oxopiperidine-1-carboxylate
CID 119081421
tert-butyl 4-methyl-5-oxoazepane-1-carboxylate;hydrochloride
CID 133062275
tert-butyl 3-(2-hydroxypropan-2-yl)-5-oxopiperazine-1-carboxylate;ethane
CID 169255055
tert-butyl 4-methyl-3-oxopiperidine-1-carboxylate;(1R)-1-phenylethanamine
CID 90781109
tert-butyl (3aR,7aR)-2-methyl-7-oxo-1,3,3a,4,6,7a-hexahydropyrrolo[3,4-c]pyridine-5-carboxylate
CID 125457407
tert-butyl (5S)-3-(2-ethoxy-2-oxoacetyl)-5-methyl-4-oxopiperidine-1-carboxylate
CID 177302806
tert-butyl 3,4-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 123597908
tert-butyl 3-(cyclopropylmethyl)-4-oxopyrrolidine-1-carboxylate
CID 178201142
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379

Frequently Asked Questions

What is the IUPAC name of CID 159387786?
The IUPAC name of CID 159387786 (CID 159387786) is not available.
What is the SMILES notation for CID 159387786?
The canonical SMILES for CID 159387786 is CC1=C(N)CN(C(=O)OC(C)(C)C)C1.CC1CN(C(=O)OC(C)(C)C)CC1=O.II.[B].[B].
What is the InChIKey of CID 159387786?
The InChIKey is MURAFVDXMLWKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O2.C10H17NO3.2B.I2/c1-7-5-12(6-8(7)11)9(13)14-10(2,3)4;1-7-5-11(6-8(7)12)9(13)14-10(2,3)4;;;1-2/h5-6,11H2,1-4H3;7H,5-6H2,1-4H3;;;.
What are the key properties of CID 159387786?
CID 159387786 has a molecular weight of 672.95 g/mol, XLogP of 3.92, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159387786 is sourced from PubChem (CID 159387786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).