potassium;[(1S,2S)-2-(phenylmethoxycarbonylaminomethyl)cyclopropyl]boronic acid;trifluoro-[(1S,2S)-2-(phenylmethoxycarbonylaminomethyl)cyclopropyl]boranuide

C24H30B2F3KN2O6 — CID 159784401

IUPACpotassium;[(1S,2S)-2-(phenylmethoxycarbonylaminomethyl)cyclopropyl]boronic acid;trifluoro-[(1S,2S)-2-(phenylmethoxycarbonylaminomethyl)cyclopropyl]boranuide
SMILESO=C(NC[C@H]1C[C@@H]1B(O)O)OCc1ccccc1.O=C(NC[C@H]1C[C@@H]1[B-](F)(F)F)OCc1ccccc1.[K+]
InChIInChI=1S/C12H14BF3NO2.C12H16BNO4.K/c14-13(15,16)11-6-10(11)7-17-12(18)19-8-9-4-2-1-3-5-9;15-12(14-7-10-6-11(10)13(16)17)18-8-9-4-2-1-3-5-9;/h1-5,10-11H,6-8H2,(H,17,18);1-5,10-11,16-17H,6-8H2,(H,14,15);/q-1;;+1/t2*10-,11+;/m11./s1
InChIKeyZYVPCWJXRSFXNA-SCDRJROZSA-N
MW560.23 g/mol
LogP0.93
Rot. Bonds10

About potassium;[(1S,2S)-2-(phenylmethoxycarbonylaminomethyl)cyclopropyl]boronic acid;trifluoro-[(1S,2S)-2-(phenylmethoxycarbonylaminomethyl)cyclopropyl]boranuide

potassium;[(1S,2S)-2-(phenylmethoxycarbonylaminomethyl)cyclopropyl]boronic acid;trifluoro-[(1S,2S)-2-(phenylmethoxycarbonylaminomethyl)cyclopropyl]boranuide (PubChem CID 159784401) has the molecular formula C24H30B2F3KN2O6 and a molecular weight of 560.23 g/mol. Its IUPAC name is potassium;[(1S,2S)-2-(phenylmethoxycarbonylaminomethyl)cyclopropyl]boronic acid;trifluoro-[(1S,2S)-2-(phenylmethoxycarbonylaminomethyl)cyclopropyl]boranuide.

Molecular Properties

Compound Namepotassium;[(1S,2S)-2-(phenylmethoxycarbonylaminomethyl)cyclopropyl]boronic acid;trifluoro-[(1S,2S)-2-(phenylmethoxycarbonylaminomethyl)cyclopropyl]boranuide
PubChem CID159784401
Molecular FormulaC24H30B2F3KN2O6
Molecular Weight560.23 g/mol
Exact Mass560.19
IUPAC Namepotassium;[(1S,2S)-2-(phenylmethoxycarbonylaminomethyl)cyclopropyl]boronic acid;trifluoro-[(1S,2S)-2-(phenylmethoxycarbonylaminomethyl)cyclopropyl]boranuide
SMILESO=C(NC[C@H]1C[C@@H]1B(O)O)OCc1ccccc1.O=C(NC[C@H]1C[C@@H]1[B-](F)(F)F)OCc1ccccc1.[K+]
InChIInChI=1S/C12H14BF3NO2.C12H16BNO4.K/c14-13(15,16)11-6-10(11)7-17-12(18)19-8-9-4-2-1-3-5-9;15-12(14-7-10-6-11(10)13(16)17)18-8-9-4-2-1-3-5-9;/h1-5,10-11H,6-8H2,(H,17,18);1-5,10-11,16-17H,6-8H2,(H,14,15);/q-1;;+1/t2*10-,11+;/m11./s1
InChIKeyZYVPCWJXRSFXNA-SCDRJROZSA-N
XLogP0.93
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.23
LogP ≤ 50.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-(cyclopropylmethyl)carbamate
CID 53419264
benzyl N-[[(3S,4S)-4-fluoropyrrolidin-3-yl]methyl]carbamate
CID 131116805
benzyl N-[[(1S,2S)-2-(2-fluorophenyl)cyclopropyl]methyl]carbamate
CID 90226069
potassium trifluoro(phenylmethoxycarbonylaminomethyl)boranuide
CID 74787649
potassium trifluoro-[(1R,2R)-2-(phenylmethoxymethyl)cyclopropyl]boranuide
CID 135036909
benzyl N-[(2-pyrimidin-5-ylcyclopropyl)methyl]carbamate
CID 118512746
benzyl N-[[(1R,3S)-3-hydroxycyclopentyl]methyl]carbamate
CID 124634239
benzyl N-[(4-aminocyclohexyl)methyl]carbamate
CID 59845659
benzyl N-(oxetan-3-ylmethyl)carbamate
CID 155920910
benzyl N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]carbamate
CID 70733572
benzyl N-[[(3R)-4-nitrosopyrrolidin-3-yl]methyl]carbamate
CID 91332106
benzyl N-[[(3S,4R)-3-fluoropiperidin-4-yl]methyl]carbamate;hydrochloride
CID 168885230

Frequently Asked Questions

What is the IUPAC name of potassium;[(1S,2S)-2-(phenylmethoxycarbonylaminomethyl)cyclopropyl]boronic acid;trifluoro-[(1S,2S)-2-(phenylmethoxycarbonylaminomethyl)cyclopropyl]boranuide?
The IUPAC name of potassium;[(1S,2S)-2-(phenylmethoxycarbonylaminomethyl)cyclopropyl]boronic acid;trifluoro-[(1S,2S)-2-(phenylmethoxycarbonylaminomethyl)cyclopropyl]boranuide (CID 159784401) is potassium;[(1S,2S)-2-(phenylmethoxycarbonylaminomethyl)cyclopropyl]boronic acid;trifluoro-[(1S,2S)-2-(phenylmethoxycarbonylaminomethyl)cyclopropyl]boranuide.
What is the SMILES notation for potassium;[(1S,2S)-2-(phenylmethoxycarbonylaminomethyl)cyclopropyl]boronic acid;trifluoro-[(1S,2S)-2-(phenylmethoxycarbonylaminomethyl)cyclopropyl]boranuide?
The canonical SMILES for potassium;[(1S,2S)-2-(phenylmethoxycarbonylaminomethyl)cyclopropyl]boronic acid;trifluoro-[(1S,2S)-2-(phenylmethoxycarbonylaminomethyl)cyclopropyl]boranuide is O=C(NC[C@H]1C[C@@H]1B(O)O)OCc1ccccc1.O=C(NC[C@H]1C[C@@H]1[B-](F)(F)F)OCc1ccccc1.[K+].
What is the InChIKey of potassium;[(1S,2S)-2-(phenylmethoxycarbonylaminomethyl)cyclopropyl]boronic acid;trifluoro-[(1S,2S)-2-(phenylmethoxycarbonylaminomethyl)cyclopropyl]boranuide?
The InChIKey is ZYVPCWJXRSFXNA-SCDRJROZSA-N. The full InChI is InChI=1S/C12H14BF3NO2.C12H16BNO4.K/c14-13(15,16)11-6-10(11)7-17-12(18)19-8-9-4-2-1-3-5-9;15-12(14-7-10-6-11(10)13(16)17)18-8-9-4-2-1-3-5-9;/h1-5,10-11H,6-8H2,(H,17,18);1-5,10-11,16-17H,6-8H2,(H,14,15);/q-1;;+1/t2*10-,11+;/m11./s1.
What are the key properties of potassium;[(1S,2S)-2-(phenylmethoxycarbonylaminomethyl)cyclopropyl]boronic acid;trifluoro-[(1S,2S)-2-(phenylmethoxycarbonylaminomethyl)cyclopropyl]boranuide?
potassium;[(1S,2S)-2-(phenylmethoxycarbonylaminomethyl)cyclopropyl]boronic acid;trifluoro-[(1S,2S)-2-(phenylmethoxycarbonylaminomethyl)cyclopropyl]boranuide has a molecular weight of 560.23 g/mol, XLogP of 0.93, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;[(1S,2S)-2-(phenylmethoxycarbonylaminomethyl)cyclopropyl]boronic acid;trifluoro-[(1S,2S)-2-(phenylmethoxycarbonylaminomethyl)cyclopropyl]boranuide is sourced from PubChem (CID 159784401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).