4-[2-[cyclopropyl-[[(3R)-oxolan-3-yl]methyl]amino]-2-oxoethyl]benzoic acid

C17H21NO4 — CID 129469912

IUPAC4-[2-[cyclopropyl-[[(3R)-oxolan-3-yl]methyl]amino]-2-oxoethyl]benzoic acid
SMILESO=C(O)c1ccc(CC(=O)N(C[C@H]2CCOC2)C2CC2)cc1
InChIInChI=1S/C17H21NO4/c19-16(9-12-1-3-14(4-2-12)17(20)21)18(15-5-6-15)10-13-7-8-22-11-13/h1-4,13,15H,5-11H2,(H,20,21)/t13-/m1/s1
InChIKeyDPSCXMDIKHLZNJ-CYBMUJFWSA-N
MW303.36 g/mol
LogP1.95
Rot. Bonds6

About 4-[2-[cyclopropyl-[[(3R)-oxolan-3-yl]methyl]amino]-2-oxoethyl]benzoic acid

4-[2-[cyclopropyl-[[(3R)-oxolan-3-yl]methyl]amino]-2-oxoethyl]benzoic acid (PubChem CID 129469912) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is 4-[2-[cyclopropyl-[[(3R)-oxolan-3-yl]methyl]amino]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[cyclopropyl-[[(3R)-oxolan-3-yl]methyl]amino]-2-oxoethyl]benzoic acid
PubChem CID129469912
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name4-[2-[cyclopropyl-[[(3R)-oxolan-3-yl]methyl]amino]-2-oxoethyl]benzoic acid
SMILESO=C(O)c1ccc(CC(=O)N(C[C@H]2CCOC2)C2CC2)cc1
InChIInChI=1S/C17H21NO4/c19-16(9-12-1-3-14(4-2-12)17(20)21)18(15-5-6-15)10-13-7-8-22-11-13/h1-4,13,15H,5-11H2,(H,20,21)/t13-/m1/s1
InChIKeyDPSCXMDIKHLZNJ-CYBMUJFWSA-N
XLogP1.95
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[cyclopropyl-[[(3R)-oxolan-3-yl]methyl]amino]-2-oxoethyl]benzoic acid?
The IUPAC name of 4-[2-[cyclopropyl-[[(3R)-oxolan-3-yl]methyl]amino]-2-oxoethyl]benzoic acid (CID 129469912) is 4-[2-[cyclopropyl-[[(3R)-oxolan-3-yl]methyl]amino]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 4-[2-[cyclopropyl-[[(3R)-oxolan-3-yl]methyl]amino]-2-oxoethyl]benzoic acid?
The canonical SMILES for 4-[2-[cyclopropyl-[[(3R)-oxolan-3-yl]methyl]amino]-2-oxoethyl]benzoic acid is O=C(O)c1ccc(CC(=O)N(C[C@H]2CCOC2)C2CC2)cc1.
What is the InChIKey of 4-[2-[cyclopropyl-[[(3R)-oxolan-3-yl]methyl]amino]-2-oxoethyl]benzoic acid?
The InChIKey is DPSCXMDIKHLZNJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H21NO4/c19-16(9-12-1-3-14(4-2-12)17(20)21)18(15-5-6-15)10-13-7-8-22-11-13/h1-4,13,15H,5-11H2,(H,20,21)/t13-/m1/s1.
What are the key properties of 4-[2-[cyclopropyl-[[(3R)-oxolan-3-yl]methyl]amino]-2-oxoethyl]benzoic acid?
4-[2-[cyclopropyl-[[(3R)-oxolan-3-yl]methyl]amino]-2-oxoethyl]benzoic acid has a molecular weight of 303.36 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[cyclopropyl-[[(3R)-oxolan-3-yl]methyl]amino]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 129469912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).