CID 121235088

C15H27BNO2 — CID 121235088

IUPAC—
SMILESCC(C)C[C@H](N)[B][C@@H]1O[C@@H]2[C@@H](C[C@H]3C[C@@H]2C3(C)C)O1
InChIInChI=1S/C15H27BNO2/c1-8(2)5-12(17)16-14-18-11-7-9-6-10(13(11)19-14)15(9,3)4/h8-14H,5-7,17H2,1-4H3/t9-,10+,11-,12+,13+,14+/m1/s1
InChIKeyHEKDSWQCHLINPS-QUGYJXMDSA-N
MW264.20 g/mol
LogP2.16
Rot. Bonds4

About CID 121235088

CID 121235088 (PubChem CID 121235088) has the molecular formula C15H27BNO2 and a molecular weight of 264.20 g/mol.

Molecular Properties

Compound NameCID 121235088
PubChem CID121235088
Molecular FormulaC15H27BNO2
Molecular Weight264.20 g/mol
Exact Mass264.21
IUPAC Name—
SMILESCC(C)C[C@H](N)[B][C@@H]1O[C@@H]2[C@@H](C[C@H]3C[C@@H]2C3(C)C)O1
InChIInChI=1S/C15H27BNO2/c1-8(2)5-12(17)16-14-18-11-7-9-6-10(13(11)19-14)15(9,3)4/h8-14H,5-7,17H2,1-4H3/t9-,10+,11-,12+,13+,14+/m1/s1
InChIKeyHEKDSWQCHLINPS-QUGYJXMDSA-N
XLogP2.16
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.20
LogP ≤ 52.16
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
(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
(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
1-[(2S,6R)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine
CID 57731268
[(1R)-3-methyl-1-[(1R,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]azanium
CID 58538815
(1R)-3-methyl-1-[(1R,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butan-1-amine
CID 58538816
(1R)-3-methyl-1-[(2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butan-1-amine
CID 59218841
(1S)-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 59301719
(1R)-3-methyl-1-[(1R,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butan-1-amine
CID 59476177
2-[(1S,2R,6S,8S)-4,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-2-yl]ethanamine
CID 59750006

Frequently Asked Questions

What is the IUPAC name of CID 121235088?
The IUPAC name of CID 121235088 (CID 121235088) is not available.
What is the SMILES notation for CID 121235088?
The canonical SMILES for CID 121235088 is CC(C)C[C@H](N)[B][C@@H]1O[C@@H]2[C@@H](C[C@H]3C[C@@H]2C3(C)C)O1.
What is the InChIKey of CID 121235088?
The InChIKey is HEKDSWQCHLINPS-QUGYJXMDSA-N. The full InChI is InChI=1S/C15H27BNO2/c1-8(2)5-12(17)16-14-18-11-7-9-6-10(13(11)19-14)15(9,3)4/h8-14H,5-7,17H2,1-4H3/t9-,10+,11-,12+,13+,14+/m1/s1.
What are the key properties of CID 121235088?
CID 121235088 has a molecular weight of 264.20 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 121235088 is sourced from PubChem (CID 121235088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).