CID 177059495

C12H21BNO3S — CID 177059495

IUPAC—
SMILES[H]/N=C(C(=O)OC)/C([B]OC(C)(C)C(C)(C)S)=C\C
InChIInChI=1S/C12H21BNO3S/c1-7-8(9(14)10(15)16-6)13-17-11(2,3)12(4,5)18/h7,14,18H,1-6H3/b8-7+,14-9-
InChIKeyRBSPEURYKMGSBT-ZHCWNNSNSA-N
MW270.18 g/mol
LogP2.21
Rot. Bonds6

About CID 177059495

CID 177059495 (PubChem CID 177059495) has the molecular formula C12H21BNO3S and a molecular weight of 270.18 g/mol.

Molecular Properties

Compound NameCID 177059495
PubChem CID177059495
Molecular FormulaC12H21BNO3S
Molecular Weight270.18 g/mol
Exact Mass270.13
IUPAC Name—
SMILES[H]/N=C(C(=O)OC)/C([B]OC(C)(C)C(C)(C)S)=C\C
InChIInChI=1S/C12H21BNO3S/c1-7-8(9(14)10(15)16-6)13-17-11(2,3)12(4,5)18/h7,14,18H,1-6H3/b8-7+,14-9-
InChIKeyRBSPEURYKMGSBT-ZHCWNNSNSA-N
XLogP2.21
TPSA59.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.18
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-imino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate
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methyl 2-imino-4-methyl-3-oxo-5-[1-(2H-phosphiren-1-ium-1-yl)piperidin-4-yl]pentanoate
CID 178163056
methyl 2-imino-3,3,4-trimethylpentanoate
CID 11745081
methyl (2Z)-2-(1-hydroxyethylidene)-3-imino-4-methylpent-4-enoate
CID 177445289
dimethyl oxalate
CID 11120
methyl (Z)-2-chloro-4,4-dimethylpent-2-enoate
CID 72723335
methyl (2Z)-2-ethylidene-4,4-dimethyl-3-oxopentanoate
CID 90225162
methyl (Z)-2-ethenoxybut-2-enoate
CID 143080515
methyl (Z)-3-hydroxy-2-(2,2,2-trifluoroethanimidoyl)but-2-enoate
CID 171703353
[(Z)-4-imino-5-methoxy-5-oxopent-2-en-2-yl]oxidanium
CID 163985727
2-amino-4-imino-4-methoxybut-2-enoic acid
CID 174379959
methyl 3-imino-2-methylidenebutanoate
CID 91520499

Frequently Asked Questions

What is the IUPAC name of CID 177059495?
The IUPAC name of CID 177059495 (CID 177059495) is not available.
What is the SMILES notation for CID 177059495?
The canonical SMILES for CID 177059495 is [H]/N=C(C(=O)OC)/C([B]OC(C)(C)C(C)(C)S)=C\C.
What is the InChIKey of CID 177059495?
The InChIKey is RBSPEURYKMGSBT-ZHCWNNSNSA-N. The full InChI is InChI=1S/C12H21BNO3S/c1-7-8(9(14)10(15)16-6)13-17-11(2,3)12(4,5)18/h7,14,18H,1-6H3/b8-7+,14-9-.
What are the key properties of CID 177059495?
CID 177059495 has a molecular weight of 270.18 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177059495 is sourced from PubChem (CID 177059495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).