pyrrolidin-2-ylmethyl azepane-1-carboxylate

C12H22N2O2 — CID 79337608

IUPACpyrrolidin-2-ylmethyl azepane-1-carboxylate
SMILESO=C(OCC1CCCN1)N1CCCCCC1
InChIInChI=1S/C12H22N2O2/c15-12(14-8-3-1-2-4-9-14)16-10-11-6-5-7-13-11/h11,13H,1-10H2
InChIKeyQCVZDXDYMMUZLS-UHFFFAOYSA-N
MW226.32 g/mol
LogP1.75
Rot. Bonds2

About pyrrolidin-2-ylmethyl azepane-1-carboxylate

pyrrolidin-2-ylmethyl azepane-1-carboxylate (PubChem CID 79337608) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is pyrrolidin-2-ylmethyl azepane-1-carboxylate.

Molecular Properties

Compound Namepyrrolidin-2-ylmethyl azepane-1-carboxylate
PubChem CID79337608
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Namepyrrolidin-2-ylmethyl azepane-1-carboxylate
SMILESO=C(OCC1CCCN1)N1CCCCCC1
InChIInChI=1S/C12H22N2O2/c15-12(14-8-3-1-2-4-9-14)16-10-11-6-5-7-13-11/h11,13H,1-10H2
InChIKeyQCVZDXDYMMUZLS-UHFFFAOYSA-N
XLogP1.75
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(azocan-1-yl)-2-pyrrolidin-2-ylethanone
CID 61372180
[(2S)-pyrrolidin-2-yl]methyl carbamate;hydrochloride
CID 139649266
cyclohexylmethyl pyrrolidine-1-carboxylate
CID 85230627
pyrrolidin-2-ylmethyl carbonochloridate
CID 175149666
pyrrolidin-2-ylmethyl 2-methylpropanoate
CID 20612613
N-(pyrrolidin-2-ylmethyl)azepane-1-carboxamide
CID 79152562
[(2S)-pyrrolidin-2-yl]methyl N,N-dimethylcarbamate
CID 90890613
ethyl pyrrolidin-2-ylmethyl carbonate
CID 79337609
[(2R)-pyrrolidin-2-yl]methyl N-cyclohexylcarbamate
CID 97048112
2-(piperidin-2-ylmethoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 62341258
N-[3-(azepan-1-yl)-3-oxopropyl]-2-pyrrolidin-2-ylacetamide
CID 119761927
2-[(2S)-piperidin-2-yl]-1-pyrrolidin-1-ylethanone
CID 29083930

Frequently Asked Questions

What is the IUPAC name of pyrrolidin-2-ylmethyl azepane-1-carboxylate?
The IUPAC name of pyrrolidin-2-ylmethyl azepane-1-carboxylate (CID 79337608) is pyrrolidin-2-ylmethyl azepane-1-carboxylate.
What is the SMILES notation for pyrrolidin-2-ylmethyl azepane-1-carboxylate?
The canonical SMILES for pyrrolidin-2-ylmethyl azepane-1-carboxylate is O=C(OCC1CCCN1)N1CCCCCC1.
What is the InChIKey of pyrrolidin-2-ylmethyl azepane-1-carboxylate?
The InChIKey is QCVZDXDYMMUZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c15-12(14-8-3-1-2-4-9-14)16-10-11-6-5-7-13-11/h11,13H,1-10H2.
What are the key properties of pyrrolidin-2-ylmethyl azepane-1-carboxylate?
pyrrolidin-2-ylmethyl azepane-1-carboxylate has a molecular weight of 226.32 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidin-2-ylmethyl azepane-1-carboxylate is sourced from PubChem (CID 79337608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).