(2S)-4-hydroxy-1-[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]pyrrolidine-2-carboxylic acid

C13H18N2O5 — CID 61423779

IUPAC(2S)-4-hydroxy-1-[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]pyrrolidine-2-carboxylic acid
SMILESCc1occc1CN(C)C(=O)N1CC(O)C[C@H]1C(=O)O
InChIInChI=1S/C13H18N2O5/c1-8-9(3-4-20-8)6-14(2)13(19)15-7-10(16)5-11(15)12(17)18/h3-4,10-11,16H,5-7H2,1-2H3,(H,17,18)/t10?,11-/m0/s1
InChIKeyNKANPEFVAXZHSM-DTIOYNMSSA-N
MW282.30 g/mol
LogP0.66
Rot. Bonds3

About (2S)-4-hydroxy-1-[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]pyrrolidine-2-carboxylic acid

(2S)-4-hydroxy-1-[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]pyrrolidine-2-carboxylic acid (PubChem CID 61423779) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is (2S)-4-hydroxy-1-[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-hydroxy-1-[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]pyrrolidine-2-carboxylic acid
PubChem CID61423779
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name(2S)-4-hydroxy-1-[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]pyrrolidine-2-carboxylic acid
SMILESCc1occc1CN(C)C(=O)N1CC(O)C[C@H]1C(=O)O
InChIInChI=1S/C13H18N2O5/c1-8-9(3-4-20-8)6-14(2)13(19)15-7-10(16)5-11(15)12(17)18/h3-4,10-11,16H,5-7H2,1-2H3,(H,17,18)/t10?,11-/m0/s1
InChIKeyNKANPEFVAXZHSM-DTIOYNMSSA-N
XLogP0.66
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-1-[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-4-hydroxy-1-[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]pyrrolidine-2-carboxylic acid (CID 61423779) is (2S)-4-hydroxy-1-[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-hydroxy-1-[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-4-hydroxy-1-[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]pyrrolidine-2-carboxylic acid is Cc1occc1CN(C)C(=O)N1CC(O)C[C@H]1C(=O)O.
What is the InChIKey of (2S)-4-hydroxy-1-[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is NKANPEFVAXZHSM-DTIOYNMSSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-8-9(3-4-20-8)6-14(2)13(19)15-7-10(16)5-11(15)12(17)18/h3-4,10-11,16H,5-7H2,1-2H3,(H,17,18)/t10?,11-/m0/s1.
What are the key properties of (2S)-4-hydroxy-1-[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]pyrrolidine-2-carboxylic acid?
(2S)-4-hydroxy-1-[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 282.30 g/mol, XLogP of 0.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-1-[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 61423779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).