CID 88890961

C5H11BN2O2 — CID 88890961

IUPAC—
SMILES[B]NC[C@H](NC)C(=O)OC
InChIInChI=1S/C5H11BN2O2/c1-7-4(3-8-6)5(9)10-2/h4,7-8H,3H2,1-2H3/t4-/m0/s1
InChIKeyYQROLUUQPONFQC-BYPYZUCNSA-N
MW141.97 g/mol
LogP-1.58
Rot. Bonds4

About CID 88890961

CID 88890961 (PubChem CID 88890961) has the molecular formula C5H11BN2O2 and a molecular weight of 141.97 g/mol.

Molecular Properties

Compound NameCID 88890961
PubChem CID88890961
Molecular FormulaC5H11BN2O2
Molecular Weight141.97 g/mol
Exact Mass142.09
IUPAC Name—
SMILES[B]NC[C@H](NC)C(=O)OC
InChIInChI=1S/C5H11BN2O2/c1-7-4(3-8-6)5(9)10-2/h4,7-8H,3H2,1-2H3/t4-/m0/s1
InChIKeyYQROLUUQPONFQC-BYPYZUCNSA-N
XLogP-1.58
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.97
LogP ≤ 5-1.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;methyl 3-amino-2-(methylamino)propanoate
CID 142001160
methyl (2R)-4-amino-2-(methylamino)-4-oxobutanoate
CID 174668747
ethene;methyl 2-(methylamino)-4-oxobutanoate
CID 158257207
methyl (2S)-4-methyl-2-(methylamino)pentanoate;hydrochloride
CID 75487996
methyl 4,4-dimethyl-2-(methylamino)pentanoate
CID 62949491
methyl 2-[2,3-bis(methylamino)propanoylamino]-3-(methylamino)propanoate
CID 58669432
methyl 2-(methylamino)-4-methylsulfanylbutanoate
CID 23436119
methyl (2S,4S)-5,5-dichloro-4-methyl-2-(methylamino)pentanoate
CID 12003943
methyl 4-[butyl(ethyl)amino]-2-(methylamino)butanoate
CID 63028145
methyl 4-[ethyl(2-methylpropyl)amino]-2-(methylamino)butanoate
CID 63029585
tert-butyl 2,3-bis(methylamino)propanoate
CID 87548919
methyl 2-(carbamoylamino)-3-hydroxypropanoate
CID 43311462

Frequently Asked Questions

What is the IUPAC name of CID 88890961?
The IUPAC name of CID 88890961 (CID 88890961) is not available.
What is the SMILES notation for CID 88890961?
The canonical SMILES for CID 88890961 is [B]NC[C@H](NC)C(=O)OC.
What is the InChIKey of CID 88890961?
The InChIKey is YQROLUUQPONFQC-BYPYZUCNSA-N. The full InChI is InChI=1S/C5H11BN2O2/c1-7-4(3-8-6)5(9)10-2/h4,7-8H,3H2,1-2H3/t4-/m0/s1.
What are the key properties of CID 88890961?
CID 88890961 has a molecular weight of 141.97 g/mol, XLogP of -1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88890961 is sourced from PubChem (CID 88890961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).