(2S)-1-[(2S,3S)-2-azaniumyl-3-methylpentanoyl]pyrrolidine-2-carboxylate

C11H20N2O3 — CID 11862120

IUPAC(2S)-1-[(2S,3S)-2-azaniumyl-3-methylpentanoyl]pyrrolidine-2-carboxylate
SMILESCC[C@H](C)[C@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)[O-]
InChIInChI=1S/C11H20N2O3/c1-3-7(2)9(12)10(14)13-6-4-5-8(13)11(15)16/h7-9H,3-6,12H2,1-2H3,(H,15,16)/t7-,8-,9-/m0/s1
InChIKeyBBIXOODYWPFNDT-CIUDSAMLSA-N
MW228.29 g/mol
LogP-1.62
Rot. Bonds4

About (2S)-1-[(2S,3S)-2-azaniumyl-3-methylpentanoyl]pyrrolidine-2-carboxylate

(2S)-1-[(2S,3S)-2-azaniumyl-3-methylpentanoyl]pyrrolidine-2-carboxylate (PubChem CID 11862120) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is (2S)-1-[(2S,3S)-2-azaniumyl-3-methylpentanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(2S)-1-[(2S,3S)-2-azaniumyl-3-methylpentanoyl]pyrrolidine-2-carboxylate
PubChem CID11862120
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Name(2S)-1-[(2S,3S)-2-azaniumyl-3-methylpentanoyl]pyrrolidine-2-carboxylate
SMILESCC[C@H](C)[C@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)[O-]
InChIInChI=1S/C11H20N2O3/c1-3-7(2)9(12)10(14)13-6-4-5-8(13)11(15)16/h7-9H,3-6,12H2,1-2H3,(H,15,16)/t7-,8-,9-/m0/s1
InChIKeyBBIXOODYWPFNDT-CIUDSAMLSA-N
XLogP-1.62
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 5-1.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,3S)-2-azaniumyl-3-methylpentanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of (2S)-1-[(2S,3S)-2-azaniumyl-3-methylpentanoyl]pyrrolidine-2-carboxylate (CID 11862120) is (2S)-1-[(2S,3S)-2-azaniumyl-3-methylpentanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for (2S)-1-[(2S,3S)-2-azaniumyl-3-methylpentanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for (2S)-1-[(2S,3S)-2-azaniumyl-3-methylpentanoyl]pyrrolidine-2-carboxylate is CC[C@H](C)[C@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)[O-].
What is the InChIKey of (2S)-1-[(2S,3S)-2-azaniumyl-3-methylpentanoyl]pyrrolidine-2-carboxylate?
The InChIKey is BBIXOODYWPFNDT-CIUDSAMLSA-N. The full InChI is InChI=1S/C11H20N2O3/c1-3-7(2)9(12)10(14)13-6-4-5-8(13)11(15)16/h7-9H,3-6,12H2,1-2H3,(H,15,16)/t7-,8-,9-/m0/s1.
What are the key properties of (2S)-1-[(2S,3S)-2-azaniumyl-3-methylpentanoyl]pyrrolidine-2-carboxylate?
(2S)-1-[(2S,3S)-2-azaniumyl-3-methylpentanoyl]pyrrolidine-2-carboxylate has a molecular weight of 228.29 g/mol, XLogP of -1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,3S)-2-azaniumyl-3-methylpentanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 11862120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).