propan-2-yl 3-methyl-1,4-oxazepane-4-carboxylate

C10H19NO3 — CID 130987232

IUPACpropan-2-yl 3-methyl-1,4-oxazepane-4-carboxylate
SMILESCC(C)OC(=O)N1CCCOCC1C
InChIInChI=1S/C10H19NO3/c1-8(2)14-10(12)11-5-4-6-13-7-9(11)3/h8-9H,4-7H2,1-3H3
InChIKeyXHSWYCPELPDRJS-UHFFFAOYSA-N
MW201.27 g/mol
LogP1.64
Rot. Bonds1

About propan-2-yl 3-methyl-1,4-oxazepane-4-carboxylate

propan-2-yl 3-methyl-1,4-oxazepane-4-carboxylate (PubChem CID 130987232) has the molecular formula C10H19NO3 and a molecular weight of 201.27 g/mol. Its IUPAC name is propan-2-yl 3-methyl-1,4-oxazepane-4-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-methyl-1,4-oxazepane-4-carboxylate
PubChem CID130987232
Molecular FormulaC10H19NO3
Molecular Weight201.27 g/mol
Exact Mass201.14
IUPAC Namepropan-2-yl 3-methyl-1,4-oxazepane-4-carboxylate
SMILESCC(C)OC(=O)N1CCCOCC1C
InChIInChI=1S/C10H19NO3/c1-8(2)14-10(12)11-5-4-6-13-7-9(11)3/h8-9H,4-7H2,1-3H3
InChIKeyXHSWYCPELPDRJS-UHFFFAOYSA-N
XLogP1.64
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 58164988
3-methyl-N-propan-2-yl-1,4-oxazepane-4-carboxamide
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2-methoxy-1-(3-methyl-1,4-oxazepan-4-yl)propan-1-one
CID 130847241
2-chloro-1-(3-methyl-1,4-oxazepan-4-yl)propan-1-one
CID 127001228
methyl 3-methylmorpholine-4-carboxylate
CID 110292243
2-(3-methyl-1,4-oxazepan-4-yl)propanamide
CID 130943361
2-methoxy-1-(3-methylmorpholin-4-yl)propan-1-one
CID 115588328
3-methyl-1-propan-2-yloxycarbonylpiperidine-2-carboxylic acid
CID 107070014
4-[(3R)-3-methylmorpholin-4-yl]-4-oxobutanoic acid
CID 93111439
1-(3-methylmorpholin-4-yl)-3-sulfanylpropan-1-one
CID 107022927
(2R)-2-amino-3-methyl-1-[(3R)-3-methylmorpholin-4-yl]butan-1-one
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propan-2-yl 9-methyl-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-methyl-1,4-oxazepane-4-carboxylate?
The IUPAC name of propan-2-yl 3-methyl-1,4-oxazepane-4-carboxylate (CID 130987232) is propan-2-yl 3-methyl-1,4-oxazepane-4-carboxylate.
What is the SMILES notation for propan-2-yl 3-methyl-1,4-oxazepane-4-carboxylate?
The canonical SMILES for propan-2-yl 3-methyl-1,4-oxazepane-4-carboxylate is CC(C)OC(=O)N1CCCOCC1C.
What is the InChIKey of propan-2-yl 3-methyl-1,4-oxazepane-4-carboxylate?
The InChIKey is XHSWYCPELPDRJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3/c1-8(2)14-10(12)11-5-4-6-13-7-9(11)3/h8-9H,4-7H2,1-3H3.
What are the key properties of propan-2-yl 3-methyl-1,4-oxazepane-4-carboxylate?
propan-2-yl 3-methyl-1,4-oxazepane-4-carboxylate has a molecular weight of 201.27 g/mol, XLogP of 1.64, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-methyl-1,4-oxazepane-4-carboxylate is sourced from PubChem (CID 130987232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).