1-[[hydroxy(methyl)boranyl]amino]-3-phenylmethoxycyclobutane-1-carboxylic acid

C13H18BNO4 — CID 58601841

IUPAC1-[[hydroxy(methyl)boranyl]amino]-3-phenylmethoxycyclobutane-1-carboxylic acid
SMILESCB(O)NC1(C(=O)O)CC(OCc2ccccc2)C1
InChIInChI=1S/C13H18BNO4/c1-14(18)15-13(12(16)17)7-11(8-13)19-9-10-5-3-2-4-6-10/h2-6,11,15,18H,7-9H2,1H3,(H,16,17)
InChIKeyVTRPLYZHQVDDEW-UHFFFAOYSA-N
MW263.10 g/mol
LogP0.89
Rot. Bonds6

About 1-[[hydroxy(methyl)boranyl]amino]-3-phenylmethoxycyclobutane-1-carboxylic acid

1-[[hydroxy(methyl)boranyl]amino]-3-phenylmethoxycyclobutane-1-carboxylic acid (PubChem CID 58601841) has the molecular formula C13H18BNO4 and a molecular weight of 263.10 g/mol. Its IUPAC name is 1-[[hydroxy(methyl)boranyl]amino]-3-phenylmethoxycyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[hydroxy(methyl)boranyl]amino]-3-phenylmethoxycyclobutane-1-carboxylic acid
PubChem CID58601841
Molecular FormulaC13H18BNO4
Molecular Weight263.10 g/mol
Exact Mass263.13
IUPAC Name1-[[hydroxy(methyl)boranyl]amino]-3-phenylmethoxycyclobutane-1-carboxylic acid
SMILESCB(O)NC1(C(=O)O)CC(OCc2ccccc2)C1
InChIInChI=1S/C13H18BNO4/c1-14(18)15-13(12(16)17)7-11(8-13)19-9-10-5-3-2-4-6-10/h2-6,11,15,18H,7-9H2,1H3,(H,16,17)
InChIKeyVTRPLYZHQVDDEW-UHFFFAOYSA-N
XLogP0.89
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.10
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-hydroxy-3-phenylmethoxycyclobutane-1-carboxylic acid
CID 149153047
cis-(1R,4S)-1,2,2-trimethyl-4-phenylmethoxycyclopentane-1-carboxylic acid
CID 10706618
1-(1-methoxyethenyl)-3-phenylmethoxycyclobutane-1-carboxylic acid
CID 163720538
3-phenylmethoxycyclobutane-1,1-diol
CID 170382479
(1-amino-3-phenylmethoxycyclobutyl)methanol;hydrochloride
CID 121282495
1-anilino-3-ethoxycyclobutane-1-carboxylic acid
CID 106822581
1-phenyl-3-phenylmethoxycyclobutan-1-ol
CID 135138338
1-(4-phenylmethoxycyclohexyl)butan-2-one
CID 91074255
1-(methylamino)-3-(phenylmethoxymethyl)cyclobutane-1-carboxylic acid
CID 58601842
1-methoxy-3-phenylmethoxycyclobutan-1-amine
CID 174783197
1-cyano-4-phenylmethoxycyclohexane-1-carboxylic acid
CID 174811000
1-tert-butyl-N-methoxy-N-methyl-3-phenylmethoxycyclobutane-1-carboxamide
CID 146463485

Frequently Asked Questions

What is the IUPAC name of 1-[[hydroxy(methyl)boranyl]amino]-3-phenylmethoxycyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[hydroxy(methyl)boranyl]amino]-3-phenylmethoxycyclobutane-1-carboxylic acid (CID 58601841) is 1-[[hydroxy(methyl)boranyl]amino]-3-phenylmethoxycyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[hydroxy(methyl)boranyl]amino]-3-phenylmethoxycyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[hydroxy(methyl)boranyl]amino]-3-phenylmethoxycyclobutane-1-carboxylic acid is CB(O)NC1(C(=O)O)CC(OCc2ccccc2)C1.
What is the InChIKey of 1-[[hydroxy(methyl)boranyl]amino]-3-phenylmethoxycyclobutane-1-carboxylic acid?
The InChIKey is VTRPLYZHQVDDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BNO4/c1-14(18)15-13(12(16)17)7-11(8-13)19-9-10-5-3-2-4-6-10/h2-6,11,15,18H,7-9H2,1H3,(H,16,17).
What are the key properties of 1-[[hydroxy(methyl)boranyl]amino]-3-phenylmethoxycyclobutane-1-carboxylic acid?
1-[[hydroxy(methyl)boranyl]amino]-3-phenylmethoxycyclobutane-1-carboxylic acid has a molecular weight of 263.10 g/mol, XLogP of 0.89, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[hydroxy(methyl)boranyl]amino]-3-phenylmethoxycyclobutane-1-carboxylic acid is sourced from PubChem (CID 58601841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).