CID 176706795

C13H20B2N2O5 — CID 176706795

IUPAC—
SMILES[B]C1([B])CC(CC(NC(=O)OC(C)(C)C)C(=O)OC)C(=O)N1
InChIInChI=1S/C13H20B2N2O5/c1-12(2,3)22-11(20)16-8(10(19)21-4)5-7-6-13(14,15)17-9(7)18/h7-8H,5-6H2,1-4H3,(H,16,20)(H,17,18)
InChIKeyGQJQDBYVVLPZRZ-UHFFFAOYSA-N
MW305.94 g/mol
LogP-0.43
Rot. Bonds4

About CID 176706795

CID 176706795 (PubChem CID 176706795) has the molecular formula C13H20B2N2O5 and a molecular weight of 305.94 g/mol.

Molecular Properties

Compound NameCID 176706795
PubChem CID176706795
Molecular FormulaC13H20B2N2O5
Molecular Weight305.94 g/mol
Exact Mass306.16
IUPAC Name—
SMILES[B]C1([B])CC(CC(NC(=O)OC(C)(C)C)C(=O)OC)C(=O)N1
InChIInChI=1S/C13H20B2N2O5/c1-12(2,3)22-11(20)16-8(10(19)21-4)5-7-6-13(14,15)17-9(7)18/h7-8H,5-6H2,1-4H3,(H,16,20)(H,17,18)
InChIKeyGQJQDBYVVLPZRZ-UHFFFAOYSA-N
XLogP-0.43
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.94
LogP ≤ 5-0.43
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

methyl (2S)-3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 162479345
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-oxo-4-azaspiro[2.5]octan-6-yl)propanoate
CID 166893567
methyl 3-[8-(2,2-dimethylpropanoyl)-2-oxo-1,8-diazaspiro[4.5]decan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 168753686
methyl (2S)-2-[[(2S)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)propanoate
CID 162479406
ethane;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxopyrrolidin-3-yl)propanoate
CID 142046248
tert-butyl N-[(2S)-3-[(3S)-5,5-dimethyl-2-oxopyrrolidin-3-yl]-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate
CID 162695953
methyl (2S)-2-[[(2S)-3-cyclopropyl-2-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]-3-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]propanoate
CID 166893082
CID 174037593
CID 174037593
methyl 3-(3,3-dimethylcyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 163244794
methyl (2S)-3-[(3R,4R)-4-ethenyl-2-oxopyrrolidin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 172579486
methyl (2S)-3-[(3S)-1-(2,2-dimethylpropanoyl)-2-oxo-1,8-diazaspiro[4.5]decan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 167435574
tert-butyl N-[1-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-3-oxopropan-2-yl]carbamate
CID 167481864

Frequently Asked Questions

What is the IUPAC name of CID 176706795?
The IUPAC name of CID 176706795 (CID 176706795) is not available.
What is the SMILES notation for CID 176706795?
The canonical SMILES for CID 176706795 is [B]C1([B])CC(CC(NC(=O)OC(C)(C)C)C(=O)OC)C(=O)N1.
What is the InChIKey of CID 176706795?
The InChIKey is GQJQDBYVVLPZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20B2N2O5/c1-12(2,3)22-11(20)16-8(10(19)21-4)5-7-6-13(14,15)17-9(7)18/h7-8H,5-6H2,1-4H3,(H,16,20)(H,17,18).
What are the key properties of CID 176706795?
CID 176706795 has a molecular weight of 305.94 g/mol, XLogP of -0.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176706795 is sourced from PubChem (CID 176706795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).