CID 88977246

C8H17BNO4 — CID 88977246

IUPAC—
SMILESCO[B]NC(CO)C(=O)OC(C)(C)C
InChIInChI=1S/C8H17BNO4/c1-8(2,3)14-7(12)6(5-11)10-9-13-4/h6,10-11H,5H2,1-4H3
InChIKeySNSJOKGGHRRKMJ-UHFFFAOYSA-N
MW202.04 g/mol
LogP-0.54
Rot. Bonds5

About CID 88977246

CID 88977246 (PubChem CID 88977246) has the molecular formula C8H17BNO4 and a molecular weight of 202.04 g/mol.

Molecular Properties

Compound NameCID 88977246
PubChem CID88977246
Molecular FormulaC8H17BNO4
Molecular Weight202.04 g/mol
Exact Mass202.13
IUPAC Name—
SMILESCO[B]NC(CO)C(=O)OC(C)(C)C
InChIInChI=1S/C8H17BNO4/c1-8(2,3)14-7(12)6(5-11)10-9-13-4/h6,10-11H,5H2,1-4H3
InChIKeySNSJOKGGHRRKMJ-UHFFFAOYSA-N
XLogP-0.54
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.04
LogP ≤ 5-0.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-3-hydroxy-2-(methylamino)propanoate
CID 142791609
tert-butyl 2-(ethylamino)-3-hydroxypropanoate
CID 146238971
tert-butyl 2-[(2-chloroacetyl)amino]-3-hydroxypropanoate
CID 174668046
tert-butyl 2,3-dihydroxypropanoate
CID 22035660
tert-butyl (2R)-2-hydrazinylbutanoate
CID 140972061
tert-butyl 2,3-dihydroxypropanoate;hydrate
CID 141006669
3-O-tert-butyl 1-O-methyl (2S)-2-amino-2-(hydroxymethyl)propanedioate
CID 86644353
tert-butyl 2,3-bis(methylamino)propanoate
CID 87548919
tert-butyl (2S,5S)-5-chloro-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 73294082
ditert-butyl methyl methanetricarboxylate
CID 45278404
ditert-butyl (2S)-2-(2-hydroxyethylamino)butanedioate
CID 86629018
1-O-tert-butyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 75487896

Frequently Asked Questions

What is the IUPAC name of CID 88977246?
The IUPAC name of CID 88977246 (CID 88977246) is not available.
What is the SMILES notation for CID 88977246?
The canonical SMILES for CID 88977246 is CO[B]NC(CO)C(=O)OC(C)(C)C.
What is the InChIKey of CID 88977246?
The InChIKey is SNSJOKGGHRRKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17BNO4/c1-8(2,3)14-7(12)6(5-11)10-9-13-4/h6,10-11H,5H2,1-4H3.
What are the key properties of CID 88977246?
CID 88977246 has a molecular weight of 202.04 g/mol, XLogP of -0.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88977246 is sourced from PubChem (CID 88977246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).