(2S,4S,5R)-4-[ethyl(methyl)carbamoyl]-1,2-dimethyl-5-phenylpyrrolidine-2-carboxylic acid

C17H24N2O3 — CID 56743875

IUPAC(2S,4S,5R)-4-[ethyl(methyl)carbamoyl]-1,2-dimethyl-5-phenylpyrrolidine-2-carboxylic acid
SMILESCCN(C)C(=O)[C@H]1C[C@@](C)(C(=O)O)N(C)[C@H]1c1ccccc1
InChIInChI=1S/C17H24N2O3/c1-5-18(3)15(20)13-11-17(2,16(21)22)19(4)14(13)12-9-7-6-8-10-12/h6-10,13-14H,5,11H2,1-4H3,(H,21,22)/t13-,14-,17-/m0/s1
InChIKeyBKXXLVHPHSQTIT-ZQIUZPCESA-N
MW304.39 g/mol
LogP2.00
Rot. Bonds4

About (2S,4S,5R)-4-[ethyl(methyl)carbamoyl]-1,2-dimethyl-5-phenylpyrrolidine-2-carboxylic acid

(2S,4S,5R)-4-[ethyl(methyl)carbamoyl]-1,2-dimethyl-5-phenylpyrrolidine-2-carboxylic acid (PubChem CID 56743875) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is (2S,4S,5R)-4-[ethyl(methyl)carbamoyl]-1,2-dimethyl-5-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R)-4-[ethyl(methyl)carbamoyl]-1,2-dimethyl-5-phenylpyrrolidine-2-carboxylic acid
PubChem CID56743875
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name(2S,4S,5R)-4-[ethyl(methyl)carbamoyl]-1,2-dimethyl-5-phenylpyrrolidine-2-carboxylic acid
SMILESCCN(C)C(=O)[C@H]1C[C@@](C)(C(=O)O)N(C)[C@H]1c1ccccc1
InChIInChI=1S/C17H24N2O3/c1-5-18(3)15(20)13-11-17(2,16(21)22)19(4)14(13)12-9-7-6-8-10-12/h6-10,13-14H,5,11H2,1-4H3,(H,21,22)/t13-,14-,17-/m0/s1
InChIKeyBKXXLVHPHSQTIT-ZQIUZPCESA-N
XLogP2.00
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-4-[ethyl(methyl)carbamoyl]-1,2-dimethyl-5-phenylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S,5R)-4-[ethyl(methyl)carbamoyl]-1,2-dimethyl-5-phenylpyrrolidine-2-carboxylic acid (CID 56743875) is (2S,4S,5R)-4-[ethyl(methyl)carbamoyl]-1,2-dimethyl-5-phenylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S,5R)-4-[ethyl(methyl)carbamoyl]-1,2-dimethyl-5-phenylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S,5R)-4-[ethyl(methyl)carbamoyl]-1,2-dimethyl-5-phenylpyrrolidine-2-carboxylic acid is CCN(C)C(=O)[C@H]1C[C@@](C)(C(=O)O)N(C)[C@H]1c1ccccc1.
What is the InChIKey of (2S,4S,5R)-4-[ethyl(methyl)carbamoyl]-1,2-dimethyl-5-phenylpyrrolidine-2-carboxylic acid?
The InChIKey is BKXXLVHPHSQTIT-ZQIUZPCESA-N. The full InChI is InChI=1S/C17H24N2O3/c1-5-18(3)15(20)13-11-17(2,16(21)22)19(4)14(13)12-9-7-6-8-10-12/h6-10,13-14H,5,11H2,1-4H3,(H,21,22)/t13-,14-,17-/m0/s1.
What are the key properties of (2S,4S,5R)-4-[ethyl(methyl)carbamoyl]-1,2-dimethyl-5-phenylpyrrolidine-2-carboxylic acid?
(2S,4S,5R)-4-[ethyl(methyl)carbamoyl]-1,2-dimethyl-5-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 304.39 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-4-[ethyl(methyl)carbamoyl]-1,2-dimethyl-5-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 56743875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).