(2S)-1-(2-azaniumylacetyl)pyrrolidine-2-carboxylate

C7H12N2O3 — CID 6993386

IUPAC(2S)-1-(2-azaniumylacetyl)pyrrolidine-2-carboxylate
SMILES[NH3+]CC(=O)N1CCC[C@H]1C(=O)[O-]
InChIInChI=1S/C7H12N2O3/c8-4-6(10)9-3-1-2-5(9)7(11)12/h5H,1-4,8H2,(H,11,12)/t5-/m0/s1
InChIKeyKZNQNBZMBZJQJO-YFKPBYRVSA-N
MW172.18 g/mol
LogP-3.03
Rot. Bonds2

About (2S)-1-(2-azaniumylacetyl)pyrrolidine-2-carboxylate

(2S)-1-(2-azaniumylacetyl)pyrrolidine-2-carboxylate (PubChem CID 6993386) has the molecular formula C7H12N2O3 and a molecular weight of 172.18 g/mol. Its IUPAC name is (2S)-1-(2-azaniumylacetyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(2S)-1-(2-azaniumylacetyl)pyrrolidine-2-carboxylate
PubChem CID6993386
Molecular FormulaC7H12N2O3
Molecular Weight172.18 g/mol
Exact Mass172.08
IUPAC Name(2S)-1-(2-azaniumylacetyl)pyrrolidine-2-carboxylate
SMILES[NH3+]CC(=O)N1CCC[C@H]1C(=O)[O-]
InChIInChI=1S/C7H12N2O3/c8-4-6(10)9-3-1-2-5(9)7(11)12/h5H,1-4,8H2,(H,11,12)/t5-/m0/s1
InChIKeyKZNQNBZMBZJQJO-YFKPBYRVSA-N
XLogP-3.03
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 5-3.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-azaniumylacetyl)pyrrolidine-2-carboxylate?
The IUPAC name of (2S)-1-(2-azaniumylacetyl)pyrrolidine-2-carboxylate (CID 6993386) is (2S)-1-(2-azaniumylacetyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for (2S)-1-(2-azaniumylacetyl)pyrrolidine-2-carboxylate?
The canonical SMILES for (2S)-1-(2-azaniumylacetyl)pyrrolidine-2-carboxylate is [NH3+]CC(=O)N1CCC[C@H]1C(=O)[O-].
What is the InChIKey of (2S)-1-(2-azaniumylacetyl)pyrrolidine-2-carboxylate?
The InChIKey is KZNQNBZMBZJQJO-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H12N2O3/c8-4-6(10)9-3-1-2-5(9)7(11)12/h5H,1-4,8H2,(H,11,12)/t5-/m0/s1.
What are the key properties of (2S)-1-(2-azaniumylacetyl)pyrrolidine-2-carboxylate?
(2S)-1-(2-azaniumylacetyl)pyrrolidine-2-carboxylate has a molecular weight of 172.18 g/mol, XLogP of -3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-azaniumylacetyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 6993386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).