N-[(4S)-azepan-4-yl]-methylboronamidic acid

C7H17BN2O — CID 59142683

IUPACN-[(4S)-azepan-4-yl]-methylboronamidic acid
SMILESCB(O)N[C@H]1CCCNCC1
InChIInChI=1S/C7H17BN2O/c1-8(11)10-7-3-2-5-9-6-4-7/h7,9-11H,2-6H2,1H3/t7-/m0/s1
InChIKeyQNSJGVUVVKVFQH-ZETCQYMHSA-N
MW156.04 g/mol
LogP-0.17
Rot. Bonds2

About N-[(4S)-azepan-4-yl]-methylboronamidic acid

N-[(4S)-azepan-4-yl]-methylboronamidic acid (PubChem CID 59142683) has the molecular formula C7H17BN2O and a molecular weight of 156.04 g/mol. Its IUPAC name is N-[(4S)-azepan-4-yl]-methylboronamidic acid.

Molecular Properties

Compound NameN-[(4S)-azepan-4-yl]-methylboronamidic acid
PubChem CID59142683
Molecular FormulaC7H17BN2O
Molecular Weight156.04 g/mol
Exact Mass156.14
IUPAC NameN-[(4S)-azepan-4-yl]-methylboronamidic acid
SMILESCB(O)N[C@H]1CCCNCC1
InChIInChI=1S/C7H17BN2O/c1-8(11)10-7-3-2-5-9-6-4-7/h7,9-11H,2-6H2,1H3/t7-/m0/s1
InChIKeyQNSJGVUVVKVFQH-ZETCQYMHSA-N
XLogP-0.17
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.04
LogP ≤ 5-0.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4S)-azepan-4-yl]-methylboronamidic acid?
The IUPAC name of N-[(4S)-azepan-4-yl]-methylboronamidic acid (CID 59142683) is N-[(4S)-azepan-4-yl]-methylboronamidic acid.
What is the SMILES notation for N-[(4S)-azepan-4-yl]-methylboronamidic acid?
The canonical SMILES for N-[(4S)-azepan-4-yl]-methylboronamidic acid is CB(O)N[C@H]1CCCNCC1.
What is the InChIKey of N-[(4S)-azepan-4-yl]-methylboronamidic acid?
The InChIKey is QNSJGVUVVKVFQH-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H17BN2O/c1-8(11)10-7-3-2-5-9-6-4-7/h7,9-11H,2-6H2,1H3/t7-/m0/s1.
What are the key properties of N-[(4S)-azepan-4-yl]-methylboronamidic acid?
N-[(4S)-azepan-4-yl]-methylboronamidic acid has a molecular weight of 156.04 g/mol, XLogP of -0.17, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-azepan-4-yl]-methylboronamidic acid is sourced from PubChem (CID 59142683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).