2-[1-[2-[2-(hydroxymethyl)azepan-1-yl]-2-oxoethyl]cyclopentyl]acetic acid

C16H27NO4 — CID 116634316

IUPAC2-[1-[2-[2-(hydroxymethyl)azepan-1-yl]-2-oxoethyl]cyclopentyl]acetic acid
SMILESO=C(O)CC1(CC(=O)N2CCCCCC2CO)CCCC1
InChIInChI=1S/C16H27NO4/c18-12-13-6-2-1-5-9-17(13)14(19)10-16(11-15(20)21)7-3-4-8-16/h13,18H,1-12H2,(H,20,21)
InChIKeyNEFVKXQBZRWDBW-UHFFFAOYSA-N
MW297.40 g/mol
LogP2.18
Rot. Bonds5

About 2-[1-[2-[2-(hydroxymethyl)azepan-1-yl]-2-oxoethyl]cyclopentyl]acetic acid

2-[1-[2-[2-(hydroxymethyl)azepan-1-yl]-2-oxoethyl]cyclopentyl]acetic acid (PubChem CID 116634316) has the molecular formula C16H27NO4 and a molecular weight of 297.40 g/mol. Its IUPAC name is 2-[1-[2-[2-(hydroxymethyl)azepan-1-yl]-2-oxoethyl]cyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-[2-(hydroxymethyl)azepan-1-yl]-2-oxoethyl]cyclopentyl]acetic acid
PubChem CID116634316
Molecular FormulaC16H27NO4
Molecular Weight297.40 g/mol
Exact Mass297.19
IUPAC Name2-[1-[2-[2-(hydroxymethyl)azepan-1-yl]-2-oxoethyl]cyclopentyl]acetic acid
SMILESO=C(O)CC1(CC(=O)N2CCCCCC2CO)CCCC1
InChIInChI=1S/C16H27NO4/c18-12-13-6-2-1-5-9-17(13)14(19)10-16(11-15(20)21)7-3-4-8-16/h13,18H,1-12H2,(H,20,21)
InChIKeyNEFVKXQBZRWDBW-UHFFFAOYSA-N
XLogP2.18
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]cyclohexyl]acetic acid
CID 107214338
2-[1-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]cyclohexyl]acetic acid
CID 61409048
2-[1-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]cyclopentyl]acetic acid
CID 3655382
2-chloro-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116634371
2-[1-[2-(azocan-1-yl)-2-oxoethyl]cyclohexyl]acetic acid
CID 43235044
2-[1-(2-oxo-2-piperidin-1-ylethyl)cyclohexyl]acetic acid
CID 43426933
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-(1-methylcyclopropyl)ethanone
CID 143121486
5-[2-(hydroxymethyl)azepan-1-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 116634322
2-[1-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]cyclopentyl]acetic acid
CID 112624717
4-hydroxy-1-[2-(hydroxymethyl)azepan-1-yl]butan-1-one
CID 116640578
2-(azetidin-3-yl)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116634525
2-(ethylamino)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116634633

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[2-(hydroxymethyl)azepan-1-yl]-2-oxoethyl]cyclopentyl]acetic acid?
The IUPAC name of 2-[1-[2-[2-(hydroxymethyl)azepan-1-yl]-2-oxoethyl]cyclopentyl]acetic acid (CID 116634316) is 2-[1-[2-[2-(hydroxymethyl)azepan-1-yl]-2-oxoethyl]cyclopentyl]acetic acid.
What is the SMILES notation for 2-[1-[2-[2-(hydroxymethyl)azepan-1-yl]-2-oxoethyl]cyclopentyl]acetic acid?
The canonical SMILES for 2-[1-[2-[2-(hydroxymethyl)azepan-1-yl]-2-oxoethyl]cyclopentyl]acetic acid is O=C(O)CC1(CC(=O)N2CCCCCC2CO)CCCC1.
What is the InChIKey of 2-[1-[2-[2-(hydroxymethyl)azepan-1-yl]-2-oxoethyl]cyclopentyl]acetic acid?
The InChIKey is NEFVKXQBZRWDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO4/c18-12-13-6-2-1-5-9-17(13)14(19)10-16(11-15(20)21)7-3-4-8-16/h13,18H,1-12H2,(H,20,21).
What are the key properties of 2-[1-[2-[2-(hydroxymethyl)azepan-1-yl]-2-oxoethyl]cyclopentyl]acetic acid?
2-[1-[2-[2-(hydroxymethyl)azepan-1-yl]-2-oxoethyl]cyclopentyl]acetic acid has a molecular weight of 297.40 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[2-(hydroxymethyl)azepan-1-yl]-2-oxoethyl]cyclopentyl]acetic acid is sourced from PubChem (CID 116634316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).