2-[carboxymethyl(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylcarbamoyl)amino]acetic acid

C12H19N3O5 — CID 63644972

IUPAC2-[carboxymethyl(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylcarbamoyl)amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)C(=O)NC1CCN2CCCC12
InChIInChI=1S/C12H19N3O5/c16-10(17)6-15(7-11(18)19)12(20)13-8-3-5-14-4-1-2-9(8)14/h8-9H,1-7H2,(H,13,20)(H,16,17)(H,18,19)
InChIKeyWZZBCTFYTHLRLE-UHFFFAOYSA-N
MW285.30 g/mol
LogP-0.60
Rot. Bonds5

About 2-[carboxymethyl(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylcarbamoyl)amino]acetic acid

2-[carboxymethyl(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylcarbamoyl)amino]acetic acid (PubChem CID 63644972) has the molecular formula C12H19N3O5 and a molecular weight of 285.30 g/mol. Its IUPAC name is 2-[carboxymethyl(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylcarbamoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylcarbamoyl)amino]acetic acid
PubChem CID63644972
Molecular FormulaC12H19N3O5
Molecular Weight285.30 g/mol
Exact Mass285.13
IUPAC Name2-[carboxymethyl(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylcarbamoyl)amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)C(=O)NC1CCN2CCCC12
InChIInChI=1S/C12H19N3O5/c16-10(17)6-15(7-11(18)19)12(20)13-8-3-5-14-4-1-2-9(8)14/h8-9H,1-7H2,(H,13,20)(H,16,17)(H,18,19)
InChIKeyWZZBCTFYTHLRLE-UHFFFAOYSA-N
XLogP-0.60
TPSA110.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 5-0.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylcarbamoyl)amino]acetic acid?
The IUPAC name of 2-[carboxymethyl(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylcarbamoyl)amino]acetic acid (CID 63644972) is 2-[carboxymethyl(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylcarbamoyl)amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylcarbamoyl)amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylcarbamoyl)amino]acetic acid is O=C(O)CN(CC(=O)O)C(=O)NC1CCN2CCCC12.
What is the InChIKey of 2-[carboxymethyl(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylcarbamoyl)amino]acetic acid?
The InChIKey is WZZBCTFYTHLRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O5/c16-10(17)6-15(7-11(18)19)12(20)13-8-3-5-14-4-1-2-9(8)14/h8-9H,1-7H2,(H,13,20)(H,16,17)(H,18,19).
What are the key properties of 2-[carboxymethyl(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylcarbamoyl)amino]acetic acid?
2-[carboxymethyl(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylcarbamoyl)amino]acetic acid has a molecular weight of 285.30 g/mol, XLogP of -0.60, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylcarbamoyl)amino]acetic acid is sourced from PubChem (CID 63644972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).