cis-oxan-4-ylmethyl (1R,3S)-3-aminocyclopentane-1-carboxylate

C12H21NO3 — CID 106323850

IUPACcis-oxan-4-ylmethyl (1R,3S)-3-aminocyclopentane-1-carboxylate
SMILESN[C@H]1CC[C@@H](C(=O)OCC2CCOCC2)C1
InChIInChI=1S/C12H21NO3/c13-11-2-1-10(7-11)12(14)16-8-9-3-5-15-6-4-9/h9-11H,1-8,13H2/t10-,11+/m1/s1
InChIKeyXWGTWINNLHNKLR-MNOVXSKESA-N
MW227.30 g/mol
LogP1.08
Rot. Bonds3

About cis-oxan-4-ylmethyl (1R,3S)-3-aminocyclopentane-1-carboxylate

cis-oxan-4-ylmethyl (1R,3S)-3-aminocyclopentane-1-carboxylate (PubChem CID 106323850) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is cis-oxan-4-ylmethyl (1R,3S)-3-aminocyclopentane-1-carboxylate.

Molecular Properties

Compound Namecis-oxan-4-ylmethyl (1R,3S)-3-aminocyclopentane-1-carboxylate
PubChem CID106323850
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Namecis-oxan-4-ylmethyl (1R,3S)-3-aminocyclopentane-1-carboxylate
SMILESN[C@H]1CC[C@@H](C(=O)OCC2CCOCC2)C1
InChIInChI=1S/C12H21NO3/c13-11-2-1-10(7-11)12(14)16-8-9-3-5-15-6-4-9/h9-11H,1-8,13H2/t10-,11+/m1/s1
InChIKeyXWGTWINNLHNKLR-MNOVXSKESA-N
XLogP1.08
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

oxan-4-ylmethyl oxane-4-carboxylate
CID 67654592
cis-oxolan-2-ylmethyl (1R,3S)-3-aminocyclopentane-1-carboxylate
CID 106323805
oxan-4-ylmethyl carbamate
CID 134587773
[4-[[(1S)-7-oxabicyclo[4.1.0]heptane-3-carbonyl]oxymethyl]cyclohexyl]methyl (1S)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 89484746
[4-[[(1R)-7-oxabicyclo[4.1.0]heptane-3-carbonyl]oxymethyl]cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 146369656
cis-2-methylpropyl (1R,3S)-3-aminocyclopentane-1-carboxylate
CID 106323797
oxan-4-ylmethyl (2S)-4-hydroxypyrrolidine-2-carboxylate
CID 62382168
cyclohexylmethyl cyclopropanecarboxylate
CID 534303
1-(3-aminocyclobutyl)-2-(oxan-4-yl)ethanone
CID 157249668
3-(oxan-4-ylmethoxy)cyclopentan-1-amine
CID 79458329
3-amino-N-methyl-N-[2-(oxan-4-yl)ethyl]cyclopentane-1-carboxamide
CID 119798087
oxan-2-ylmethyl 3-aminocyclohexane-1-carboxylate
CID 55148465

Frequently Asked Questions

What is the IUPAC name of cis-oxan-4-ylmethyl (1R,3S)-3-aminocyclopentane-1-carboxylate?
The IUPAC name of cis-oxan-4-ylmethyl (1R,3S)-3-aminocyclopentane-1-carboxylate (CID 106323850) is cis-oxan-4-ylmethyl (1R,3S)-3-aminocyclopentane-1-carboxylate.
What is the SMILES notation for cis-oxan-4-ylmethyl (1R,3S)-3-aminocyclopentane-1-carboxylate?
The canonical SMILES for cis-oxan-4-ylmethyl (1R,3S)-3-aminocyclopentane-1-carboxylate is N[C@H]1CC[C@@H](C(=O)OCC2CCOCC2)C1.
What is the InChIKey of cis-oxan-4-ylmethyl (1R,3S)-3-aminocyclopentane-1-carboxylate?
The InChIKey is XWGTWINNLHNKLR-MNOVXSKESA-N. The full InChI is InChI=1S/C12H21NO3/c13-11-2-1-10(7-11)12(14)16-8-9-3-5-15-6-4-9/h9-11H,1-8,13H2/t10-,11+/m1/s1.
What are the key properties of cis-oxan-4-ylmethyl (1R,3S)-3-aminocyclopentane-1-carboxylate?
cis-oxan-4-ylmethyl (1R,3S)-3-aminocyclopentane-1-carboxylate has a molecular weight of 227.30 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-oxan-4-ylmethyl (1R,3S)-3-aminocyclopentane-1-carboxylate is sourced from PubChem (CID 106323850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).