methyl 3-(cyclopropylmethyl)-1,4-oxazepane-3-carboxylate

C11H19NO3 — CID 105466761

IUPACmethyl 3-(cyclopropylmethyl)-1,4-oxazepane-3-carboxylate
SMILESCOC(=O)C1(CC2CC2)COCCCN1
InChIInChI=1S/C11H19NO3/c1-14-10(13)11(7-9-3-4-9)8-15-6-2-5-12-11/h9,12H,2-8H2,1H3
InChIKeyKOZHPEHFKXAVHM-UHFFFAOYSA-N
MW213.28 g/mol
LogP0.71
Rot. Bonds3

About methyl 3-(cyclopropylmethyl)-1,4-oxazepane-3-carboxylate

methyl 3-(cyclopropylmethyl)-1,4-oxazepane-3-carboxylate (PubChem CID 105466761) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is methyl 3-(cyclopropylmethyl)-1,4-oxazepane-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-(cyclopropylmethyl)-1,4-oxazepane-3-carboxylate
PubChem CID105466761
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Namemethyl 3-(cyclopropylmethyl)-1,4-oxazepane-3-carboxylate
SMILESCOC(=O)C1(CC2CC2)COCCCN1
InChIInChI=1S/C11H19NO3/c1-14-10(13)11(7-9-3-4-9)8-15-6-2-5-12-11/h9,12H,2-8H2,1H3
InChIKeyKOZHPEHFKXAVHM-UHFFFAOYSA-N
XLogP0.71
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(1-methylpiperidin-4-yl)methyl]pyrrolidine-2-carboxylate
CID 115103207
3-propyl-1,4-oxazepane-3-carboxylic acid
CID 105442568
methyl 2-[(1-methylpyrrolidin-3-yl)methyl]pyrrolidine-2-carboxylate
CID 115103188
methyl 2-[(1-methylpiperidin-3-yl)methyl]piperidine-2-carboxylate
CID 115103685
methyl 2-[(1-ethylpyrrolidin-3-yl)methyl]piperidine-2-carboxylate
CID 115103541
methyl 2-(pyrrolidin-2-ylmethyl)pyrrolidine-2-carboxylate
CID 115103287
2-(cyclopropylmethyl)piperidine-2-carboxamide
CID 84658665
methyl 2-[(1-propan-2-ylpiperidin-3-yl)methyl]pyrrolidine-2-carboxylate
CID 115103333
3-cyclopentyl-1,4-oxazepane-3-carboxylic acid
CID 105466758
2-(oxolan-3-ylmethyl)pyrrolidine-2-carboxylic acid
CID 115103179
3-tert-butyl-1,4-oxazepane-3-carboxylic acid
CID 105453564
methyl (2R)-2-propylpiperidine-2-carboxylate
CID 95169858

Frequently Asked Questions

What is the IUPAC name of methyl 3-(cyclopropylmethyl)-1,4-oxazepane-3-carboxylate?
The IUPAC name of methyl 3-(cyclopropylmethyl)-1,4-oxazepane-3-carboxylate (CID 105466761) is methyl 3-(cyclopropylmethyl)-1,4-oxazepane-3-carboxylate.
What is the SMILES notation for methyl 3-(cyclopropylmethyl)-1,4-oxazepane-3-carboxylate?
The canonical SMILES for methyl 3-(cyclopropylmethyl)-1,4-oxazepane-3-carboxylate is COC(=O)C1(CC2CC2)COCCCN1.
What is the InChIKey of methyl 3-(cyclopropylmethyl)-1,4-oxazepane-3-carboxylate?
The InChIKey is KOZHPEHFKXAVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-14-10(13)11(7-9-3-4-9)8-15-6-2-5-12-11/h9,12H,2-8H2,1H3.
What are the key properties of methyl 3-(cyclopropylmethyl)-1,4-oxazepane-3-carboxylate?
methyl 3-(cyclopropylmethyl)-1,4-oxazepane-3-carboxylate has a molecular weight of 213.28 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(cyclopropylmethyl)-1,4-oxazepane-3-carboxylate is sourced from PubChem (CID 105466761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).