(2R,3S)-1-carbamimidoyl-2-methylazetidine-3-carboxylic acid

C6H11N3O2 — CID 118493172

IUPAC(2R,3S)-1-carbamimidoyl-2-methylazetidine-3-carboxylic acid
SMILES[H]/N=C(\N)N1C[C@H](C(=O)O)[C@H]1C
InChIInChI=1S/C6H11N3O2/c1-3-4(5(10)11)2-9(3)6(7)8/h3-4H,2H2,1H3,(H3,7,8)(H,10,11)/t3-,4+/m1/s1
InChIKeyPSEFTPJIAYIZRD-DMTCNVIQSA-N
MW157.17 g/mol
LogP-0.72
Rot. Bonds1

About (2R,3S)-1-carbamimidoyl-2-methylazetidine-3-carboxylic acid

(2R,3S)-1-carbamimidoyl-2-methylazetidine-3-carboxylic acid (PubChem CID 118493172) has the molecular formula C6H11N3O2 and a molecular weight of 157.17 g/mol. Its IUPAC name is (2R,3S)-1-carbamimidoyl-2-methylazetidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3S)-1-carbamimidoyl-2-methylazetidine-3-carboxylic acid
PubChem CID118493172
Molecular FormulaC6H11N3O2
Molecular Weight157.17 g/mol
Exact Mass157.09
IUPAC Name(2R,3S)-1-carbamimidoyl-2-methylazetidine-3-carboxylic acid
SMILES[H]/N=C(\N)N1C[C@H](C(=O)O)[C@H]1C
InChIInChI=1S/C6H11N3O2/c1-3-4(5(10)11)2-9(3)6(7)8/h3-4H,2H2,1H3,(H3,7,8)(H,10,11)/t3-,4+/m1/s1
InChIKeyPSEFTPJIAYIZRD-DMTCNVIQSA-N
XLogP-0.72
TPSA90.41 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 5-0.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-carbamimidoylazetidine-2-carboxylic acid
CID 118492901
(2R)-2-methylazetidine-1-carboximidamide
CID 146189041
(2S,3S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
CID 169449252
ethane;2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
CID 178026408
2-methylpyrrolidine-1-carboximidamide
CID 60974504
2-[(2R)-1-carbamimidoylazetidin-2-yl]acetic acid
CID 118492948
1-carbamoyl-2-methylpiperidine-3-carboxylic acid
CID 130961604
2,4,6-trimethylpiperazine-1-carboximidamide
CID 20641639
(3R,5S)-3,5-dimethylpiperazine-1-carboximidamide
CID 45088464
4-hydroxy-3,5-dimethylpiperidine-1-carboximidamide
CID 170614400
(2R,3S)-2-methylpyrrolidine-1,3-dicarboxylic acid
CID 137367540
4-formyl-2,6-dimethylpiperazine-1-carboximidamide
CID 139631126

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-1-carbamimidoyl-2-methylazetidine-3-carboxylic acid?
The IUPAC name of (2R,3S)-1-carbamimidoyl-2-methylazetidine-3-carboxylic acid (CID 118493172) is (2R,3S)-1-carbamimidoyl-2-methylazetidine-3-carboxylic acid.
What is the SMILES notation for (2R,3S)-1-carbamimidoyl-2-methylazetidine-3-carboxylic acid?
The canonical SMILES for (2R,3S)-1-carbamimidoyl-2-methylazetidine-3-carboxylic acid is [H]/N=C(\N)N1C[C@H](C(=O)O)[C@H]1C.
What is the InChIKey of (2R,3S)-1-carbamimidoyl-2-methylazetidine-3-carboxylic acid?
The InChIKey is PSEFTPJIAYIZRD-DMTCNVIQSA-N. The full InChI is InChI=1S/C6H11N3O2/c1-3-4(5(10)11)2-9(3)6(7)8/h3-4H,2H2,1H3,(H3,7,8)(H,10,11)/t3-,4+/m1/s1.
What are the key properties of (2R,3S)-1-carbamimidoyl-2-methylazetidine-3-carboxylic acid?
(2R,3S)-1-carbamimidoyl-2-methylazetidine-3-carboxylic acid has a molecular weight of 157.17 g/mol, XLogP of -0.72, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-1-carbamimidoyl-2-methylazetidine-3-carboxylic acid is sourced from PubChem (CID 118493172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).