[(2R)-1-[2-[(4-methoxycyclohexyl)amino]acetyl]pyrrolidin-2-yl]boronic acid

C13H25BN2O4 — CID 11150285

IUPAC[(2R)-1-[2-[(4-methoxycyclohexyl)amino]acetyl]pyrrolidin-2-yl]boronic acid
SMILESCOC1CCC(NCC(=O)N2CCC[C@H]2B(O)O)CC1
InChIInChI=1S/C13H25BN2O4/c1-20-11-6-4-10(5-7-11)15-9-13(17)16-8-2-3-12(16)14(18)19/h10-12,15,18-19H,2-9H2,1H3/t10?,11?,12-/m0/s1
InChIKeyYWIUMSCOSVIFRF-MCIGGMRASA-N
MW284.16 g/mol
LogP-0.46
Rot. Bonds5

About [(2R)-1-[2-[(4-methoxycyclohexyl)amino]acetyl]pyrrolidin-2-yl]boronic acid

[(2R)-1-[2-[(4-methoxycyclohexyl)amino]acetyl]pyrrolidin-2-yl]boronic acid (PubChem CID 11150285) has the molecular formula C13H25BN2O4 and a molecular weight of 284.16 g/mol. Its IUPAC name is [(2R)-1-[2-[(4-methoxycyclohexyl)amino]acetyl]pyrrolidin-2-yl]boronic acid.

Molecular Properties

Compound Name[(2R)-1-[2-[(4-methoxycyclohexyl)amino]acetyl]pyrrolidin-2-yl]boronic acid
PubChem CID11150285
Molecular FormulaC13H25BN2O4
Molecular Weight284.16 g/mol
Exact Mass284.19
IUPAC Name[(2R)-1-[2-[(4-methoxycyclohexyl)amino]acetyl]pyrrolidin-2-yl]boronic acid
SMILESCOC1CCC(NCC(=O)N2CCC[C@H]2B(O)O)CC1
InChIInChI=1S/C13H25BN2O4/c1-20-11-6-4-10(5-7-11)15-9-13(17)16-8-2-3-12(16)14(18)19/h10-12,15,18-19H,2-9H2,1H3/t10?,11?,12-/m0/s1
InChIKeyYWIUMSCOSVIFRF-MCIGGMRASA-N
XLogP-0.46
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.16
LogP ≤ 5-0.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 [(2R)-1-[2-[(4-methoxycyclohexyl)amino]acetyl]pyrrolidin-2-yl]boronic acid?
The IUPAC name of [(2R)-1-[2-[(4-methoxycyclohexyl)amino]acetyl]pyrrolidin-2-yl]boronic acid (CID 11150285) is [(2R)-1-[2-[(4-methoxycyclohexyl)amino]acetyl]pyrrolidin-2-yl]boronic acid.
What is the SMILES notation for [(2R)-1-[2-[(4-methoxycyclohexyl)amino]acetyl]pyrrolidin-2-yl]boronic acid?
The canonical SMILES for [(2R)-1-[2-[(4-methoxycyclohexyl)amino]acetyl]pyrrolidin-2-yl]boronic acid is COC1CCC(NCC(=O)N2CCC[C@H]2B(O)O)CC1.
What is the InChIKey of [(2R)-1-[2-[(4-methoxycyclohexyl)amino]acetyl]pyrrolidin-2-yl]boronic acid?
The InChIKey is YWIUMSCOSVIFRF-MCIGGMRASA-N. The full InChI is InChI=1S/C13H25BN2O4/c1-20-11-6-4-10(5-7-11)15-9-13(17)16-8-2-3-12(16)14(18)19/h10-12,15,18-19H,2-9H2,1H3/t10?,11?,12-/m0/s1.
What are the key properties of [(2R)-1-[2-[(4-methoxycyclohexyl)amino]acetyl]pyrrolidin-2-yl]boronic acid?
[(2R)-1-[2-[(4-methoxycyclohexyl)amino]acetyl]pyrrolidin-2-yl]boronic acid has a molecular weight of 284.16 g/mol, XLogP of -0.46, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[2-[(4-methoxycyclohexyl)amino]acetyl]pyrrolidin-2-yl]boronic acid is sourced from PubChem (CID 11150285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).