CID 162608257

C9H14BF3N2O3 — CID 162608257

IUPAC—
SMILES[H]/N=C(\NC(=O)OC(C)(C)C)[C@@](C)(O[B])C(F)(F)F
InChIInChI=1S/C9H14BF3N2O3/c1-7(2,3)17-6(16)15-5(14)8(4,18-10)9(11,12)13/h1-4H3,(H2,14,15,16)/t8-/m1/s1
InChIKeyNMGBKUPMLNPNSU-MRVPVSSYSA-N
MW266.03 g/mol
LogP1.91
Rot. Bonds2

About CID 162608257

CID 162608257 (PubChem CID 162608257) has the molecular formula C9H14BF3N2O3 and a molecular weight of 266.03 g/mol.

Molecular Properties

Compound NameCID 162608257
PubChem CID162608257
Molecular FormulaC9H14BF3N2O3
Molecular Weight266.03 g/mol
Exact Mass266.10
IUPAC Name—
SMILES[H]/N=C(\NC(=O)OC(C)(C)C)[C@@](C)(O[B])C(F)(F)F
InChIInChI=1S/C9H14BF3N2O3/c1-7(2,3)17-6(16)15-5(14)8(4,18-10)9(11,12)13/h1-4H3,(H2,14,15,16)/t8-/m1/s1
InChIKeyNMGBKUPMLNPNSU-MRVPVSSYSA-N
XLogP1.91
TPSA71.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.03
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-imino-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 141015215
[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid
CID 173143788
tert-butyl N-(3-aminopropanimidoyl)carbamate
CID 165429833
(2-methylpropan-2-yl)oxycarbonylcarbamic acid
CID 15431621
tert-butyl N-(1,2-diamino-2-iminoethyl)carbamate
CID 87503014
tert-butyl N-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)carbamate
CID 22282534
tert-butyl N-[(3S)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]carbamate
CID 10870883
tert-butyl N-ethanethioylcarbamate
CID 20745944
tert-butyl N-propanoylcarbamate;molecular fluorine
CID 90778039
tert-butyl N-(4-prop-1-ynylbenzenecarboximidoyl)carbamate
CID 141010592
tert-butyl N-(3-amino-4,4,4-trifluorobutan-2-yl)carbamate
CID 130681792
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanimidate
CID 89216603

Frequently Asked Questions

What is the IUPAC name of CID 162608257?
The IUPAC name of CID 162608257 (CID 162608257) is not available.
What is the SMILES notation for CID 162608257?
The canonical SMILES for CID 162608257 is [H]/N=C(\NC(=O)OC(C)(C)C)[C@@](C)(O[B])C(F)(F)F.
What is the InChIKey of CID 162608257?
The InChIKey is NMGBKUPMLNPNSU-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H14BF3N2O3/c1-7(2,3)17-6(16)15-5(14)8(4,18-10)9(11,12)13/h1-4H3,(H2,14,15,16)/t8-/m1/s1.
What are the key properties of CID 162608257?
CID 162608257 has a molecular weight of 266.03 g/mol, XLogP of 1.91, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162608257 is sourced from PubChem (CID 162608257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).