(2S,5S)-5-(carboxylatomethyl)pyrrolidin-1-ium-2-carboxylate

C7H10NO4- — CID 25200992

IUPAC(2S,5S)-5-(carboxylatomethyl)pyrrolidin-1-ium-2-carboxylate
SMILESO=C([O-])C[C@@H]1CC[C@@H](C(=O)[O-])[NH2+]1
InChIInChI=1S/C7H11NO4/c9-6(10)3-4-1-2-5(8-4)7(11)12/h4-5,8H,1-3H2,(H,9,10)(H,11,12)/p-1/t4-,5-/m0/s1
InChIKeyLIZWYFXJOOUDNV-WHFBIAKZSA-M
MW172.16 g/mol
LogP-4.03
Rot. Bonds3

About (2S,5S)-5-(carboxylatomethyl)pyrrolidin-1-ium-2-carboxylate

(2S,5S)-5-(carboxylatomethyl)pyrrolidin-1-ium-2-carboxylate (PubChem CID 25200992) has the molecular formula C7H10NO4- and a molecular weight of 172.16 g/mol. Its IUPAC name is (2S,5S)-5-(carboxylatomethyl)pyrrolidin-1-ium-2-carboxylate.

Molecular Properties

Compound Name(2S,5S)-5-(carboxylatomethyl)pyrrolidin-1-ium-2-carboxylate
PubChem CID25200992
Molecular FormulaC7H10NO4-
Molecular Weight172.16 g/mol
Exact Mass172.06
IUPAC Name(2S,5S)-5-(carboxylatomethyl)pyrrolidin-1-ium-2-carboxylate
SMILESO=C([O-])C[C@@H]1CC[C@@H](C(=O)[O-])[NH2+]1
InChIInChI=1S/C7H11NO4/c9-6(10)3-4-1-2-5(8-4)7(11)12/h4-5,8H,1-3H2,(H,9,10)(H,11,12)/p-1/t4-,5-/m0/s1
InChIKeyLIZWYFXJOOUDNV-WHFBIAKZSA-M
XLogP-4.03
TPSA96.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.16
LogP ≤ 5-4.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-(carboxylatomethyl)pyrrolidin-1-ium-2-carboxylate?
The IUPAC name of (2S,5S)-5-(carboxylatomethyl)pyrrolidin-1-ium-2-carboxylate (CID 25200992) is (2S,5S)-5-(carboxylatomethyl)pyrrolidin-1-ium-2-carboxylate.
What is the SMILES notation for (2S,5S)-5-(carboxylatomethyl)pyrrolidin-1-ium-2-carboxylate?
The canonical SMILES for (2S,5S)-5-(carboxylatomethyl)pyrrolidin-1-ium-2-carboxylate is O=C([O-])C[C@@H]1CC[C@@H](C(=O)[O-])[NH2+]1.
What is the InChIKey of (2S,5S)-5-(carboxylatomethyl)pyrrolidin-1-ium-2-carboxylate?
The InChIKey is LIZWYFXJOOUDNV-WHFBIAKZSA-M. The full InChI is InChI=1S/C7H11NO4/c9-6(10)3-4-1-2-5(8-4)7(11)12/h4-5,8H,1-3H2,(H,9,10)(H,11,12)/p-1/t4-,5-/m0/s1.
What are the key properties of (2S,5S)-5-(carboxylatomethyl)pyrrolidin-1-ium-2-carboxylate?
(2S,5S)-5-(carboxylatomethyl)pyrrolidin-1-ium-2-carboxylate has a molecular weight of 172.16 g/mol, XLogP of -4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-(carboxylatomethyl)pyrrolidin-1-ium-2-carboxylate is sourced from PubChem (CID 25200992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).