N-[1-benzyl-3-(hydroxymethyl)pyrrolidin-3-yl]-methylboronamidic acid;ethane

C15H27BN2O2 — CID 91360741

IUPACN-[1-benzyl-3-(hydroxymethyl)pyrrolidin-3-yl]-methylboronamidic acid;ethane
SMILESCB(O)NC1(CO)CCN(Cc2ccccc2)C1.CC
InChIInChI=1S/C13H21BN2O2.C2H6/c1-14(18)15-13(11-17)7-8-16(10-13)9-12-5-3-2-4-6-12;1-2/h2-6,15,17-18H,7-11H2,1H3;1-2H3
InChIKeyDIBNGCIYIXZVLF-UHFFFAOYSA-N
MW278.21 g/mol
LogP1.35
Rot. Bonds5

About N-[1-benzyl-3-(hydroxymethyl)pyrrolidin-3-yl]-methylboronamidic acid;ethane

N-[1-benzyl-3-(hydroxymethyl)pyrrolidin-3-yl]-methylboronamidic acid;ethane (PubChem CID 91360741) has the molecular formula C15H27BN2O2 and a molecular weight of 278.21 g/mol. Its IUPAC name is N-[1-benzyl-3-(hydroxymethyl)pyrrolidin-3-yl]-methylboronamidic acid;ethane.

Molecular Properties

Compound NameN-[1-benzyl-3-(hydroxymethyl)pyrrolidin-3-yl]-methylboronamidic acid;ethane
PubChem CID91360741
Molecular FormulaC15H27BN2O2
Molecular Weight278.21 g/mol
Exact Mass278.22
IUPAC NameN-[1-benzyl-3-(hydroxymethyl)pyrrolidin-3-yl]-methylboronamidic acid;ethane
SMILESCB(O)NC1(CO)CCN(Cc2ccccc2)C1.CC
InChIInChI=1S/C13H21BN2O2.C2H6/c1-14(18)15-13(11-17)7-8-16(10-13)9-12-5-3-2-4-6-12;1-2/h2-6,15,17-18H,7-11H2,1H3;1-2H3
InChIKeyDIBNGCIYIXZVLF-UHFFFAOYSA-N
XLogP1.35
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.21
LogP ≤ 51.35
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-benzyl-4-(benzylamino)piperidin-4-yl]methanol
CID 22359957
[(3S)-3-amino-1-benzylpyrrolidin-3-yl]methanol
CID 93087782
2-[[3-(aminomethyl)-1-benzylpyrrolidin-3-yl]amino]ethanol
CID 65380537
[1-benzyl-4-(2-methylpropylamino)piperidin-4-yl]methanol
CID 61056770
5-[[3-(aminomethyl)-1-benzylpyrrolidin-3-yl]amino]pentan-1-ol
CID 107316927
1-benzyl-3-(methylaminomethyl)pyrrolidin-3-ol;dihydrochloride
CID 19382170
N-[(3-acetamido-1-benzylpyrrolidin-3-yl)methyl]acetamide
CID 126807065
(1-benzyl-3-methoxypyrrolidin-3-yl)methanol
CID 19382171
[1-benzyl-3-(oxolan-2-ylmethylamino)pyrrolidin-3-yl]methanol
CID 61049771
[(3S)-3-amino-1-benzylpiperidin-3-yl]methanol
CID 51892328
(4-anilino-1-benzylpiperidin-4-yl)-dideuteriomethanol
CID 44604890
1-benzyl-4-methylpiperidin-4-ol
CID 10845913

Frequently Asked Questions

What is the IUPAC name of N-[1-benzyl-3-(hydroxymethyl)pyrrolidin-3-yl]-methylboronamidic acid;ethane?
The IUPAC name of N-[1-benzyl-3-(hydroxymethyl)pyrrolidin-3-yl]-methylboronamidic acid;ethane (CID 91360741) is N-[1-benzyl-3-(hydroxymethyl)pyrrolidin-3-yl]-methylboronamidic acid;ethane.
What is the SMILES notation for N-[1-benzyl-3-(hydroxymethyl)pyrrolidin-3-yl]-methylboronamidic acid;ethane?
The canonical SMILES for N-[1-benzyl-3-(hydroxymethyl)pyrrolidin-3-yl]-methylboronamidic acid;ethane is CB(O)NC1(CO)CCN(Cc2ccccc2)C1.CC.
What is the InChIKey of N-[1-benzyl-3-(hydroxymethyl)pyrrolidin-3-yl]-methylboronamidic acid;ethane?
The InChIKey is DIBNGCIYIXZVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BN2O2.C2H6/c1-14(18)15-13(11-17)7-8-16(10-13)9-12-5-3-2-4-6-12;1-2/h2-6,15,17-18H,7-11H2,1H3;1-2H3.
What are the key properties of N-[1-benzyl-3-(hydroxymethyl)pyrrolidin-3-yl]-methylboronamidic acid;ethane?
N-[1-benzyl-3-(hydroxymethyl)pyrrolidin-3-yl]-methylboronamidic acid;ethane has a molecular weight of 278.21 g/mol, XLogP of 1.35, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-benzyl-3-(hydroxymethyl)pyrrolidin-3-yl]-methylboronamidic acid;ethane is sourced from PubChem (CID 91360741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).