CID 90817256

C12H20B5NO2 — CID 90817256

IUPAC—
SMILESCC[C@H](N)B1O[C@H]2[C@H]3C4C(C[C@@]2(C)O1)[C@]43C.[B]B([B])[B]
InChIInChI=1S/C12H20BNO2.B4/c1-4-7(14)13-15-10-9-8-6(12(8,9)3)5-11(10,2)16-13;1-4(2)3/h6-10H,4-5,14H2,1-3H3;/t6?,7-,8?,9+,10-,11+,12+;/m0./s1
InChIKeyJCMJXERFHKAEHL-PUTXBTGLSA-N
MW264.36 g/mol
LogP-0.31
Rot. Bonds2

About CID 90817256

CID 90817256 (PubChem CID 90817256) has the molecular formula C12H20B5NO2 and a molecular weight of 264.36 g/mol.

Molecular Properties

Compound NameCID 90817256
PubChem CID90817256
Molecular FormulaC12H20B5NO2
Molecular Weight264.36 g/mol
Exact Mass265.20
IUPAC Name—
SMILESCC[C@H](N)B1O[C@H]2[C@H]3C4C(C[C@@]2(C)O1)[C@]43C.[B]B([B])[B]
InChIInChI=1S/C12H20BNO2.B4/c1-4-7(14)13-15-10-9-8-6(12(8,9)3)5-11(10,2)16-13;1-4(2)3/h6-10H,4-5,14H2,1-3H3;/t6?,7-,8?,9+,10-,11+,12+;/m0./s1
InChIKeyJCMJXERFHKAEHL-PUTXBTGLSA-N
XLogP-0.31
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(R)-3-Methyl-1-((3aS,4S,6S,7aR)-3a,5,5-trimethylhexahydro-4,6-methanobenzo[d][1,3,2]dioxaborol-2-yl)butan-1-amine
CID 44244714
(1R)-3-methyl-1-[(3aS,4S,6S,7aR)-3a,5,5-trimethylhexahydro-4,6-methano-1,3,2-benzodioxaborol-2-yl]butan-1-aminium
CID 86680642
1-(2,9,9-Trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)propan-1-amine
CID 19364746
(S)-3-Methyl-1-((3aS,4S,6S,7aR)-3a,5,5-trimethylhexahydro-4,6-methanobenzo[d][1,3,2]dioxaborol-2-yl)butan-1-amine
CID 20823733
Bortezomib Impurity 80
CID 21103223
2-Methyl-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)propan-1-amine
CID 21344970
1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentan-1-amine
CID 22942070
1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine
CID 22942072
(S)-BoroLeu-(-)-Pinanediol-hydrochloride
CID 44189769
(R)-1-((3aS,4S,6S,7aR)-3a,5,5-trimethylhexahydro-4,6-methanobenzo[d][1,3,2]dioxaborol-2-yl)pentan-1-amine
CID 44190647
(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butan-1-amine
CID 45040250
(R)-BoroLeu-(+)-Pinanediol hydrochloride
CID 46911940

Frequently Asked Questions

What is the IUPAC name of CID 90817256?
The IUPAC name of CID 90817256 (CID 90817256) is not available.
What is the SMILES notation for CID 90817256?
The canonical SMILES for CID 90817256 is CC[C@H](N)B1O[C@H]2[C@H]3C4C(C[C@@]2(C)O1)[C@]43C.[B]B([B])[B].
What is the InChIKey of CID 90817256?
The InChIKey is JCMJXERFHKAEHL-PUTXBTGLSA-N. The full InChI is InChI=1S/C12H20BNO2.B4/c1-4-7(14)13-15-10-9-8-6(12(8,9)3)5-11(10,2)16-13;1-4(2)3/h6-10H,4-5,14H2,1-3H3;/t6?,7-,8?,9+,10-,11+,12+;/m0./s1.
What are the key properties of CID 90817256?
CID 90817256 has a molecular weight of 264.36 g/mol, XLogP of -0.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90817256 is sourced from PubChem (CID 90817256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).