2-[6-(pyrrolidine-1-carbonyl)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetic acid

C15H18N2O4 — CID 46344311

IUPAC2-[6-(pyrrolidine-1-carbonyl)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetic acid
SMILESO=C(O)CC1COc2ccc(C(=O)N3CCCC3)cc2N1
InChIInChI=1S/C15H18N2O4/c18-14(19)8-11-9-21-13-4-3-10(7-12(13)16-11)15(20)17-5-1-2-6-17/h3-4,7,11,16H,1-2,5-6,8-9H2,(H,18,19)
InChIKeyYECVAJJYPXXYIP-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.57
Rot. Bonds3

About 2-[6-(pyrrolidine-1-carbonyl)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetic acid

2-[6-(pyrrolidine-1-carbonyl)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetic acid (PubChem CID 46344311) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 2-[6-(pyrrolidine-1-carbonyl)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-(pyrrolidine-1-carbonyl)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetic acid
PubChem CID46344311
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name2-[6-(pyrrolidine-1-carbonyl)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetic acid
SMILESO=C(O)CC1COc2ccc(C(=O)N3CCCC3)cc2N1
InChIInChI=1S/C15H18N2O4/c18-14(19)8-11-9-21-13-4-3-10(7-12(13)16-11)15(20)17-5-1-2-6-17/h3-4,7,11,16H,1-2,5-6,8-9H2,(H,18,19)
InChIKeyYECVAJJYPXXYIP-UHFFFAOYSA-N
XLogP1.57
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(pyrrolidine-1-carbonyl)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetic acid?
The IUPAC name of 2-[6-(pyrrolidine-1-carbonyl)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetic acid (CID 46344311) is 2-[6-(pyrrolidine-1-carbonyl)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetic acid.
What is the SMILES notation for 2-[6-(pyrrolidine-1-carbonyl)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetic acid?
The canonical SMILES for 2-[6-(pyrrolidine-1-carbonyl)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetic acid is O=C(O)CC1COc2ccc(C(=O)N3CCCC3)cc2N1.
What is the InChIKey of 2-[6-(pyrrolidine-1-carbonyl)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetic acid?
The InChIKey is YECVAJJYPXXYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c18-14(19)8-11-9-21-13-4-3-10(7-12(13)16-11)15(20)17-5-1-2-6-17/h3-4,7,11,16H,1-2,5-6,8-9H2,(H,18,19).
What are the key properties of 2-[6-(pyrrolidine-1-carbonyl)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetic acid?
2-[6-(pyrrolidine-1-carbonyl)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetic acid has a molecular weight of 290.32 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(pyrrolidine-1-carbonyl)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetic acid is sourced from PubChem (CID 46344311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).