(2S,3S)-3-(aminomethyl)-3-(3-boronopropyl)azetidine-2-carboxylic acid

C8H17BN2O4 — CID 151439501

IUPAC(2S,3S)-3-(aminomethyl)-3-(3-boronopropyl)azetidine-2-carboxylic acid
SMILESNC[C@@]1(CCCB(O)O)CN[C@@H]1C(=O)O
InChIInChI=1S/C8H17BN2O4/c10-4-8(2-1-3-9(14)15)5-11-6(8)7(12)13/h6,11,14-15H,1-5,10H2,(H,12,13)/t6-,8+/m1/s1
InChIKeyPEFMMVKSJWCZHH-SVRRBLITSA-N
MW216.05 g/mol
LogP-1.76
Rot. Bonds6

About (2S,3S)-3-(aminomethyl)-3-(3-boronopropyl)azetidine-2-carboxylic acid

(2S,3S)-3-(aminomethyl)-3-(3-boronopropyl)azetidine-2-carboxylic acid (PubChem CID 151439501) has the molecular formula C8H17BN2O4 and a molecular weight of 216.05 g/mol. Its IUPAC name is (2S,3S)-3-(aminomethyl)-3-(3-boronopropyl)azetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-(aminomethyl)-3-(3-boronopropyl)azetidine-2-carboxylic acid
PubChem CID151439501
Molecular FormulaC8H17BN2O4
Molecular Weight216.05 g/mol
Exact Mass216.13
IUPAC Name(2S,3S)-3-(aminomethyl)-3-(3-boronopropyl)azetidine-2-carboxylic acid
SMILESNC[C@@]1(CCCB(O)O)CN[C@@H]1C(=O)O
InChIInChI=1S/C8H17BN2O4/c10-4-8(2-1-3-9(14)15)5-11-6(8)7(12)13/h6,11,14-15H,1-5,10H2,(H,12,13)/t6-,8+/m1/s1
InChIKeyPEFMMVKSJWCZHH-SVRRBLITSA-N
XLogP-1.76
TPSA115.81 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.05
LogP ≤ 5-1.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-3-(3-boronopropyl)azetidine-2-carboxylic acid
CID 151925793
(2S,3R)-3-(aminomethyl)-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid
CID 155793141
(2S,3S)-3-(3-boronopropyl)azetidine-2-carboxylic acid
CID 155793238
(1S,2S,5R)-1-(3-boronopropyl)-3,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid
CID 164616607
3-[(1~{S},2~{S},5~{R})-2-carboxy-3,6-diazabicyclo[3.2.0]heptan-1-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide
CID 162368337
2-Azaspiro[3.3]heptane-1-carboxylic acid
CID 122163855
(3S)-2-azaspiro[3.3]heptane-3-carboxylic acid
CID 124251900
(2S,3R)-3-(3-boronopropyl)-3-[(dimethylamino)methyl]pyrrolidine-2-carboxylic acid
CID 151784099
3-(3-Boronopropyl)azetidine-2-carboxylic acid
CID 152836993
(2S,3R)-3-(aminomethyl)-6-borono-2-(methylamino)hexanoic acid
CID 155588999
(2S,3S)-3-(3-boronopropyl)-3-(hydroxymethyl)azetidine-2-carboxylic acid
CID 155793139
(2S,3S)-3-(3-boronopropyl)-3-(2-hydroxypropan-2-yl)azetidine-2-carboxylic acid
CID 155793312

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(aminomethyl)-3-(3-boronopropyl)azetidine-2-carboxylic acid?
The IUPAC name of (2S,3S)-3-(aminomethyl)-3-(3-boronopropyl)azetidine-2-carboxylic acid (CID 151439501) is (2S,3S)-3-(aminomethyl)-3-(3-boronopropyl)azetidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-(aminomethyl)-3-(3-boronopropyl)azetidine-2-carboxylic acid?
The canonical SMILES for (2S,3S)-3-(aminomethyl)-3-(3-boronopropyl)azetidine-2-carboxylic acid is NC[C@@]1(CCCB(O)O)CN[C@@H]1C(=O)O.
What is the InChIKey of (2S,3S)-3-(aminomethyl)-3-(3-boronopropyl)azetidine-2-carboxylic acid?
The InChIKey is PEFMMVKSJWCZHH-SVRRBLITSA-N. The full InChI is InChI=1S/C8H17BN2O4/c10-4-8(2-1-3-9(14)15)5-11-6(8)7(12)13/h6,11,14-15H,1-5,10H2,(H,12,13)/t6-,8+/m1/s1.
What are the key properties of (2S,3S)-3-(aminomethyl)-3-(3-boronopropyl)azetidine-2-carboxylic acid?
(2S,3S)-3-(aminomethyl)-3-(3-boronopropyl)azetidine-2-carboxylic acid has a molecular weight of 216.05 g/mol, XLogP of -1.76, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(aminomethyl)-3-(3-boronopropyl)azetidine-2-carboxylic acid is sourced from PubChem (CID 151439501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).