(2S)-4-(2,3-dihydro-1-benzofuran-4-ylmethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C19H25NO5 — CID 165163549

IUPAC(2S)-4-(2,3-dihydro-1-benzofuran-4-ylmethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(Cc2cccc3c2CCO3)C[C@H]1C(=O)O
InChIInChI=1S/C19H25NO5/c1-19(2,3)25-18(23)20-11-12(10-15(20)17(21)22)9-13-5-4-6-16-14(13)7-8-24-16/h4-6,12,15H,7-11H2,1-3H3,(H,21,22)/t12?,15-/m0/s1
InChIKeyOHJMSSDMQUNTDU-CVRLYYSRSA-N
MW347.41 g/mol
LogP2.87
Rot. Bonds3

About (2S)-4-(2,3-dihydro-1-benzofuran-4-ylmethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

(2S)-4-(2,3-dihydro-1-benzofuran-4-ylmethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 165163549) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is (2S)-4-(2,3-dihydro-1-benzofuran-4-ylmethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-(2,3-dihydro-1-benzofuran-4-ylmethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID165163549
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Name(2S)-4-(2,3-dihydro-1-benzofuran-4-ylmethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(Cc2cccc3c2CCO3)C[C@H]1C(=O)O
InChIInChI=1S/C19H25NO5/c1-19(2,3)25-18(23)20-11-12(10-15(20)17(21)22)9-13-5-4-6-16-14(13)7-8-24-16/h4-6,12,15H,7-11H2,1-3H3,(H,21,22)/t12?,15-/m0/s1
InChIKeyOHJMSSDMQUNTDU-CVRLYYSRSA-N
XLogP2.87
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-(2,3-dihydro-1-benzofuran-4-ylmethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-4-(2,3-dihydro-1-benzofuran-4-ylmethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 165163549) is (2S)-4-(2,3-dihydro-1-benzofuran-4-ylmethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-(2,3-dihydro-1-benzofuran-4-ylmethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-4-(2,3-dihydro-1-benzofuran-4-ylmethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1CC(Cc2cccc3c2CCO3)C[C@H]1C(=O)O.
What is the InChIKey of (2S)-4-(2,3-dihydro-1-benzofuran-4-ylmethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is OHJMSSDMQUNTDU-CVRLYYSRSA-N. The full InChI is InChI=1S/C19H25NO5/c1-19(2,3)25-18(23)20-11-12(10-15(20)17(21)22)9-13-5-4-6-16-14(13)7-8-24-16/h4-6,12,15H,7-11H2,1-3H3,(H,21,22)/t12?,15-/m0/s1.
What are the key properties of (2S)-4-(2,3-dihydro-1-benzofuran-4-ylmethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
(2S)-4-(2,3-dihydro-1-benzofuran-4-ylmethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 347.41 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(2,3-dihydro-1-benzofuran-4-ylmethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 165163549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).