2-(6-methyl-1,4-oxazepan-4-yl)acetic acid

C8H15NO3 — CID 131059180

IUPAC2-(6-methyl-1,4-oxazepan-4-yl)acetic acid
SMILESCC1COCCN(CC(=O)O)C1
InChIInChI=1S/C8H15NO3/c1-7-4-9(5-8(10)11)2-3-12-6-7/h7H,2-6H2,1H3,(H,10,11)
InChIKeyCLZRMCPAFYUQEP-UHFFFAOYSA-N
MW173.21 g/mol
LogP0.04
Rot. Bonds2

About 2-(6-methyl-1,4-oxazepan-4-yl)acetic acid

2-(6-methyl-1,4-oxazepan-4-yl)acetic acid (PubChem CID 131059180) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is 2-(6-methyl-1,4-oxazepan-4-yl)acetic acid.

Molecular Properties

Compound Name2-(6-methyl-1,4-oxazepan-4-yl)acetic acid
PubChem CID131059180
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Name2-(6-methyl-1,4-oxazepan-4-yl)acetic acid
SMILESCC1COCCN(CC(=O)O)C1
InChIInChI=1S/C8H15NO3/c1-7-4-9(5-8(10)11)2-3-12-6-7/h7H,2-6H2,1H3,(H,10,11)
InChIKeyCLZRMCPAFYUQEP-UHFFFAOYSA-N
XLogP0.04
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-ethyl-6-methyl-1,4-oxazepane
CID 91104812
ethane;2-(3-methylpyrrolidin-1-yl)acetic acid
CID 143851762
2-(3-methylpiperidin-1-yl)acetic acid;hydrochloride
CID 46735976
6-methyl-1,4-oxazepane-4-carbonyl chloride
CID 131001720
2-[13,16-bis(carboxymethyl)-7-ethyl-1,10-dioxa-4,7,13,16-tetrazacyclooctadec-4-yl]acetic acid
CID 156838378
1-chloro-3-(6-methyl-1,4-oxazepan-4-yl)propan-2-ol
CID 130927583
2-[6-[(4-chlorophenyl)methyl]-1,4-oxazepan-4-yl]acetic acid
CID 102604213
2-(4-methylpiperidin-1-yl)acetic acid
CID 3153128
2-[7,14-bis(carboxymethyl)-1,4-dioxa-7,10,14-triazacyclohexadec-10-yl]acetic acid
CID 101053388
1-(6-hydroxy-1,4-oxazepan-4-yl)butan-2-one
CID 130942762
4-(azetidin-2-ylmethyl)-6-methyl-1,4-oxazepane
CID 130855576
6-methyl-4-(piperidin-4-ylmethyl)-1,4-oxazepane
CID 120848898

Frequently Asked Questions

What is the IUPAC name of 2-(6-methyl-1,4-oxazepan-4-yl)acetic acid?
The IUPAC name of 2-(6-methyl-1,4-oxazepan-4-yl)acetic acid (CID 131059180) is 2-(6-methyl-1,4-oxazepan-4-yl)acetic acid.
What is the SMILES notation for 2-(6-methyl-1,4-oxazepan-4-yl)acetic acid?
The canonical SMILES for 2-(6-methyl-1,4-oxazepan-4-yl)acetic acid is CC1COCCN(CC(=O)O)C1.
What is the InChIKey of 2-(6-methyl-1,4-oxazepan-4-yl)acetic acid?
The InChIKey is CLZRMCPAFYUQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3/c1-7-4-9(5-8(10)11)2-3-12-6-7/h7H,2-6H2,1H3,(H,10,11).
What are the key properties of 2-(6-methyl-1,4-oxazepan-4-yl)acetic acid?
2-(6-methyl-1,4-oxazepan-4-yl)acetic acid has a molecular weight of 173.21 g/mol, XLogP of 0.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methyl-1,4-oxazepan-4-yl)acetic acid is sourced from PubChem (CID 131059180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).