(2S,4S)-4-naphthalen-2-yloxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid

C23H21NO5 — CID 54013217

IUPAC(2S,4S)-4-naphthalen-2-yloxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](Oc2ccc3ccccc3c2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C23H21NO5/c25-22(26)21-13-20(29-19-11-10-17-8-4-5-9-18(17)12-19)14-24(21)23(27)28-15-16-6-2-1-3-7-16/h1-12,20-21H,13-15H2,(H,25,26)/t20-,21-/m0/s1
InChIKeyKTVIGDZGEZPKGT-SFTDATJTSA-N
MW391.42 g/mol
LogP4.08
Rot. Bonds5

About (2S,4S)-4-naphthalen-2-yloxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid

(2S,4S)-4-naphthalen-2-yloxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid (PubChem CID 54013217) has the molecular formula C23H21NO5 and a molecular weight of 391.42 g/mol. Its IUPAC name is (2S,4S)-4-naphthalen-2-yloxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-naphthalen-2-yloxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
PubChem CID54013217
Molecular FormulaC23H21NO5
Molecular Weight391.42 g/mol
Exact Mass391.14
IUPAC Name(2S,4S)-4-naphthalen-2-yloxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](Oc2ccc3ccccc3c2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C23H21NO5/c25-22(26)21-13-20(29-19-11-10-17-8-4-5-9-18(17)12-19)14-24(21)23(27)28-15-16-6-2-1-3-7-16/h1-12,20-21H,13-15H2,(H,25,26)/t20-,21-/m0/s1
InChIKeyKTVIGDZGEZPKGT-SFTDATJTSA-N
XLogP4.08
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-naphthalen-2-yloxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-naphthalen-2-yloxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid (CID 54013217) is (2S,4S)-4-naphthalen-2-yloxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-naphthalen-2-yloxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-naphthalen-2-yloxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@H](Oc2ccc3ccccc3c2)CN1C(=O)OCc1ccccc1.
What is the InChIKey of (2S,4S)-4-naphthalen-2-yloxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
The InChIKey is KTVIGDZGEZPKGT-SFTDATJTSA-N. The full InChI is InChI=1S/C23H21NO5/c25-22(26)21-13-20(29-19-11-10-17-8-4-5-9-18(17)12-19)14-24(21)23(27)28-15-16-6-2-1-3-7-16/h1-12,20-21H,13-15H2,(H,25,26)/t20-,21-/m0/s1.
What are the key properties of (2S,4S)-4-naphthalen-2-yloxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
(2S,4S)-4-naphthalen-2-yloxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid has a molecular weight of 391.42 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-naphthalen-2-yloxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 54013217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).