(3R,4R)-1-[2-(1,2-benzoxazol-3-yl)acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid

C17H18N2O4 — CID 120979692

IUPAC(3R,4R)-1-[2-(1,2-benzoxazol-3-yl)acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(C(=O)Cc2noc3ccccc23)C[C@@H]1C1CC1
InChIInChI=1S/C17H18N2O4/c20-16(7-14-11-3-1-2-4-15(11)23-18-14)19-8-12(10-5-6-10)13(9-19)17(21)22/h1-4,10,12-13H,5-9H2,(H,21,22)/t12-,13+/m1/s1
InChIKeyWEASCCBORIPKNL-OLZOCXBDSA-N
MW314.34 g/mol
LogP1.94
Rot. Bonds4

About (3R,4R)-1-[2-(1,2-benzoxazol-3-yl)acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid

(3R,4R)-1-[2-(1,2-benzoxazol-3-yl)acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid (PubChem CID 120979692) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is (3R,4R)-1-[2-(1,2-benzoxazol-3-yl)acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-[2-(1,2-benzoxazol-3-yl)acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
PubChem CID120979692
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name(3R,4R)-1-[2-(1,2-benzoxazol-3-yl)acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(C(=O)Cc2noc3ccccc23)C[C@@H]1C1CC1
InChIInChI=1S/C17H18N2O4/c20-16(7-14-11-3-1-2-4-15(11)23-18-14)19-8-12(10-5-6-10)13(9-19)17(21)22/h1-4,10,12-13H,5-9H2,(H,21,22)/t12-,13+/m1/s1
InChIKeyWEASCCBORIPKNL-OLZOCXBDSA-N
XLogP1.94
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,2-benzoxazol-3-yl)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79410823
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CID 120979377
2-(1,2-benzoxazol-3-yl)-1-(3-bromopiperidin-1-yl)ethanone
CID 80659996
2-(1,2-benzoxazol-3-yl)-1-[(3S)-3-hydroxypiperidin-1-yl]ethanone
CID 107224813
2-(1,2-benzoxazol-3-yl)-1-(3-ethylsulfonylazetidin-1-yl)ethanone
CID 121164456
2-(1,2-benzoxazol-3-yl)-1-(4-chloro-3-methylpiperidin-1-yl)ethanone
CID 114682976
2-(1,2-benzoxazol-3-yl)-1-[(3S)-3-methylpiperazin-1-yl]ethanone
CID 81427087
4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazine-1-carbaldehyde
CID 110850189
(1R,5S)-3-[2-(1,2-benzoxazol-3-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 77083744
2-(1,2-benzoxazol-3-yl)-1-[4-(chloromethyl)piperidin-1-yl]ethanone
CID 63397987
2-(1,2-benzoxazol-3-yl)-1-morpholin-4-ylethanone
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1-[4-(benzenesulfonyl)piperidin-1-yl]-2-(1,2-benzoxazol-3-yl)ethanone
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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[2-(1,2-benzoxazol-3-yl)acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-1-[2-(1,2-benzoxazol-3-yl)acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid (CID 120979692) is (3R,4R)-1-[2-(1,2-benzoxazol-3-yl)acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-[2-(1,2-benzoxazol-3-yl)acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-1-[2-(1,2-benzoxazol-3-yl)acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid is O=C(O)[C@H]1CN(C(=O)Cc2noc3ccccc23)C[C@@H]1C1CC1.
What is the InChIKey of (3R,4R)-1-[2-(1,2-benzoxazol-3-yl)acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid?
The InChIKey is WEASCCBORIPKNL-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H18N2O4/c20-16(7-14-11-3-1-2-4-15(11)23-18-14)19-8-12(10-5-6-10)13(9-19)17(21)22/h1-4,10,12-13H,5-9H2,(H,21,22)/t12-,13+/m1/s1.
What are the key properties of (3R,4R)-1-[2-(1,2-benzoxazol-3-yl)acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid?
(3R,4R)-1-[2-(1,2-benzoxazol-3-yl)acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid has a molecular weight of 314.34 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[2-(1,2-benzoxazol-3-yl)acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120979692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).