(3S,4S)-4-methyl-1-[2-(4-methylphenyl)oxane-3-carbonyl]pyrrolidine-3-carboxylic acid

C19H25NO4 — CID 120951929

IUPAC(3S,4S)-4-methyl-1-[2-(4-methylphenyl)oxane-3-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccc(C2OCCCC2C(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)cc1
InChIInChI=1S/C19H25NO4/c1-12-5-7-14(8-6-12)17-15(4-3-9-24-17)18(21)20-10-13(2)16(11-20)19(22)23/h5-8,13,15-17H,3-4,9-11H2,1-2H3,(H,22,23)/t13-,15?,16-,17?/m1/s1
InChIKeyZIPHRZMFJDQUJJ-CRYBEJKASA-N
MW331.41 g/mol
LogP2.64
Rot. Bonds3

About (3S,4S)-4-methyl-1-[2-(4-methylphenyl)oxane-3-carbonyl]pyrrolidine-3-carboxylic acid

(3S,4S)-4-methyl-1-[2-(4-methylphenyl)oxane-3-carbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 120951929) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is (3S,4S)-4-methyl-1-[2-(4-methylphenyl)oxane-3-carbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-methyl-1-[2-(4-methylphenyl)oxane-3-carbonyl]pyrrolidine-3-carboxylic acid
PubChem CID120951929
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name(3S,4S)-4-methyl-1-[2-(4-methylphenyl)oxane-3-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccc(C2OCCCC2C(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)cc1
InChIInChI=1S/C19H25NO4/c1-12-5-7-14(8-6-12)17-15(4-3-9-24-17)18(21)20-10-13(2)16(11-20)19(22)23/h5-8,13,15-17H,3-4,9-11H2,1-2H3,(H,22,23)/t13-,15?,16-,17?/m1/s1
InChIKeyZIPHRZMFJDQUJJ-CRYBEJKASA-N
XLogP2.64
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-methyl-1-[2-(4-methylphenyl)oxane-3-carbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-methyl-1-[2-(4-methylphenyl)oxane-3-carbonyl]pyrrolidine-3-carboxylic acid (CID 120951929) is (3S,4S)-4-methyl-1-[2-(4-methylphenyl)oxane-3-carbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-methyl-1-[2-(4-methylphenyl)oxane-3-carbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-methyl-1-[2-(4-methylphenyl)oxane-3-carbonyl]pyrrolidine-3-carboxylic acid is Cc1ccc(C2OCCCC2C(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)cc1.
What is the InChIKey of (3S,4S)-4-methyl-1-[2-(4-methylphenyl)oxane-3-carbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is ZIPHRZMFJDQUJJ-CRYBEJKASA-N. The full InChI is InChI=1S/C19H25NO4/c1-12-5-7-14(8-6-12)17-15(4-3-9-24-17)18(21)20-10-13(2)16(11-20)19(22)23/h5-8,13,15-17H,3-4,9-11H2,1-2H3,(H,22,23)/t13-,15?,16-,17?/m1/s1.
What are the key properties of (3S,4S)-4-methyl-1-[2-(4-methylphenyl)oxane-3-carbonyl]pyrrolidine-3-carboxylic acid?
(3S,4S)-4-methyl-1-[2-(4-methylphenyl)oxane-3-carbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 331.41 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-methyl-1-[2-(4-methylphenyl)oxane-3-carbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120951929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).