CID 123724512

C12H21BNO3 — CID 123724512

IUPAC—
SMILESCCOC(=O)C(C)=C[C@H](C(C)C)N(C)[B]C=O
InChIInChI=1S/C12H21BNO3/c1-6-17-12(16)10(4)7-11(9(2)3)14(5)13-8-15/h7-9,11H,6H2,1-5H3/t11-/m1/s1
InChIKeyQYNPIFCTCYZOHI-LLVKDONJSA-N
MW238.12 g/mol
LogP1.26
Rot. Bonds7

About CID 123724512

CID 123724512 (PubChem CID 123724512) has the molecular formula C12H21BNO3 and a molecular weight of 238.12 g/mol.

Molecular Properties

Compound NameCID 123724512
PubChem CID123724512
Molecular FormulaC12H21BNO3
Molecular Weight238.12 g/mol
Exact Mass238.16
IUPAC Name—
SMILESCCOC(=O)C(C)=C[C@H](C(C)C)N(C)[B]C=O
InChIInChI=1S/C12H21BNO3/c1-6-17-12(16)10(4)7-11(9(2)3)14(5)13-8-15/h7-9,11H,6H2,1-5H3/t11-/m1/s1
InChIKeyQYNPIFCTCYZOHI-LLVKDONJSA-N
XLogP1.26
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.12
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-4-(dimethylamino)-2,5-dimethylhex-2-enoate
CID 88573956
ethyl (E,4S)-4-[(2-amino-3-methylbutanoyl)-methylamino]-2,5-dimethylhex-2-enoate
CID 58650531
ethyl (E)-4-[(2-amino-3,3-dimethylbutanoyl)-methylamino]-2,5-dimethylhex-2-enoate
CID 21031981
ethyl (4S)-4-[[(2R)-2-formamido-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 123230146
ethyl (E)-4-[[(3S)-2-formamido-3-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 89283222
ethyl (E,4S)-2,4-dimethyl-5-oxopent-2-enoate
CID 53392007
ethyl 2,5-dimethyl-4-(methylamino)hex-2-enoate;hydrochloride
CID 138108121
ethyl (4S)-2,5-dimethyl-4-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]hex-2-enoate
CID 123535941
ethyl (E,4S)-4-[[2-(2,2-diethylbutanoylamino)acetyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 160624218
ethyl (E)-2,4-dimethylhex-2-enoate
CID 12550546
ethyl (E,4S)-4-[[(E,2S,5R)-5-ethyl-6,6-dimethyl-2-propan-2-ylhept-3-enoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 161295777
ethyl (4S)-4-[[2-[[(tert-butylamino)-methylcarbamoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 123488241

Frequently Asked Questions

What is the IUPAC name of CID 123724512?
The IUPAC name of CID 123724512 (CID 123724512) is not available.
What is the SMILES notation for CID 123724512?
The canonical SMILES for CID 123724512 is CCOC(=O)C(C)=C[C@H](C(C)C)N(C)[B]C=O.
What is the InChIKey of CID 123724512?
The InChIKey is QYNPIFCTCYZOHI-LLVKDONJSA-N. The full InChI is InChI=1S/C12H21BNO3/c1-6-17-12(16)10(4)7-11(9(2)3)14(5)13-8-15/h7-9,11H,6H2,1-5H3/t11-/m1/s1.
What are the key properties of CID 123724512?
CID 123724512 has a molecular weight of 238.12 g/mol, XLogP of 1.26, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123724512 is sourced from PubChem (CID 123724512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).