(2S,3S,4S)-4-[1-(4-tert-butylphenyl)ethenyl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid

C19H25NO4 — CID 10592608

IUPAC(2S,3S,4S)-4-[1-(4-tert-butylphenyl)ethenyl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid
SMILESC=C(c1ccc(C(C)(C)C)cc1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIInChI=1S/C19H25NO4/c1-11(12-5-7-13(8-6-12)19(2,3)4)15-10-20-17(18(23)24)14(15)9-16(21)22/h5-8,14-15,17,20H,1,9-10H2,2-4H3,(H,21,22)(H,23,24)/t14-,15+,17-/m0/s1
InChIKeyJTJNUMYICHRENL-UXLLHSPISA-N
MW331.41 g/mol
LogP2.76
Rot. Bonds5

About (2S,3S,4S)-4-[1-(4-tert-butylphenyl)ethenyl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid

(2S,3S,4S)-4-[1-(4-tert-butylphenyl)ethenyl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid (PubChem CID 10592608) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is (2S,3S,4S)-4-[1-(4-tert-butylphenyl)ethenyl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S)-4-[1-(4-tert-butylphenyl)ethenyl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid
PubChem CID10592608
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name(2S,3S,4S)-4-[1-(4-tert-butylphenyl)ethenyl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid
SMILESC=C(c1ccc(C(C)(C)C)cc1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIInChI=1S/C19H25NO4/c1-11(12-5-7-13(8-6-12)19(2,3)4)15-10-20-17(18(23)24)14(15)9-16(21)22/h5-8,14-15,17,20H,1,9-10H2,2-4H3,(H,21,22)(H,23,24)/t14-,15+,17-/m0/s1
InChIKeyJTJNUMYICHRENL-UXLLHSPISA-N
XLogP2.76
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-4-[1-(4-tert-butylphenyl)ethenyl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3S,4S)-4-[1-(4-tert-butylphenyl)ethenyl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid (CID 10592608) is (2S,3S,4S)-4-[1-(4-tert-butylphenyl)ethenyl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S)-4-[1-(4-tert-butylphenyl)ethenyl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S)-4-[1-(4-tert-butylphenyl)ethenyl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid is C=C(c1ccc(C(C)(C)C)cc1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O.
What is the InChIKey of (2S,3S,4S)-4-[1-(4-tert-butylphenyl)ethenyl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid?
The InChIKey is JTJNUMYICHRENL-UXLLHSPISA-N. The full InChI is InChI=1S/C19H25NO4/c1-11(12-5-7-13(8-6-12)19(2,3)4)15-10-20-17(18(23)24)14(15)9-16(21)22/h5-8,14-15,17,20H,1,9-10H2,2-4H3,(H,21,22)(H,23,24)/t14-,15+,17-/m0/s1.
What are the key properties of (2S,3S,4S)-4-[1-(4-tert-butylphenyl)ethenyl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid?
(2S,3S,4S)-4-[1-(4-tert-butylphenyl)ethenyl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid has a molecular weight of 331.41 g/mol, XLogP of 2.76, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-4-[1-(4-tert-butylphenyl)ethenyl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10592608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).