CID 123981313

C9H18BNO2 — CID 123981313

IUPAC—
SMILESCC.[B]C1CCN(C(=O)OC)CC1
InChIInChI=1S/C7H12BNO2.C2H6/c1-11-7(10)9-4-2-6(8)3-5-9;1-2/h6H,2-5H2,1H3;1-2H3
InChIKeyWKSXNFUWFLVXNR-UHFFFAOYSA-N
MW183.06 g/mol
LogP1.83
Rot. Bonds

About CID 123981313

CID 123981313 (PubChem CID 123981313) has the molecular formula C9H18BNO2 and a molecular weight of 183.06 g/mol.

Molecular Properties

Compound NameCID 123981313
PubChem CID123981313
Molecular FormulaC9H18BNO2
Molecular Weight183.06 g/mol
Exact Mass183.14
IUPAC Name—
SMILESCC.[B]C1CCN(C(=O)OC)CC1
InChIInChI=1S/C7H12BNO2.C2H6/c1-11-7(10)9-4-2-6(8)3-5-9;1-2/h6H,2-5H2,1H3;1-2H3
InChIKeyWKSXNFUWFLVXNR-UHFFFAOYSA-N
XLogP1.83
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.06
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;methyl 4-propan-2-ylpiperidine-1-carboxylate
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methyl 4-bromopiperidine-1-carboxylate
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CID 123683302
ethane;methyl 4-propylpiperidine-1-carboxylate
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methyl 4-(cyclopropanecarbonyl)piperazine-1-carboxylate
CID 60700298
methyl 4-methylazocane-1-carboxylate
CID 91583832
methyl 4-methylpiperidine-1-carboxylate;4-methyloxane
CID 90741122
methyl 4-(2-aminoacetyl)piperidine-1-carboxylate
CID 115006817
methyl (3R)-3-methoxypyrrolidine-1-carboxylate
CID 123673110
methyl 3,4-dihydroxypiperidine-1-carboxylate
CID 12575843
methyl (3S)-3-methoxypyrrolidine-1-carboxylate
CID 58826696
methyl 4-(2-methylpropylcarbamoyl)piperidine-1-carboxylate
CID 110754077

Frequently Asked Questions

What is the IUPAC name of CID 123981313?
The IUPAC name of CID 123981313 (CID 123981313) is not available.
What is the SMILES notation for CID 123981313?
The canonical SMILES for CID 123981313 is CC.[B]C1CCN(C(=O)OC)CC1.
What is the InChIKey of CID 123981313?
The InChIKey is WKSXNFUWFLVXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12BNO2.C2H6/c1-11-7(10)9-4-2-6(8)3-5-9;1-2/h6H,2-5H2,1H3;1-2H3.
What are the key properties of CID 123981313?
CID 123981313 has a molecular weight of 183.06 g/mol, XLogP of 1.83, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123981313 is sourced from PubChem (CID 123981313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).