ethyl (3R,4S)-3-aminooxane-4-carboxylate

C8H15NO3 — CID 86709000

IUPACethyl (3R,4S)-3-aminooxane-4-carboxylate
SMILESCCOC(=O)[C@H]1CCOC[C@@H]1N
InChIInChI=1S/C8H15NO3/c1-2-12-8(10)6-3-4-11-5-7(6)9/h6-7H,2-5,9H2,1H3/t6-,7-/m0/s1
InChIKeyVNYUASQTCPMCCU-BQBZGAKWSA-N
MW173.21 g/mol
LogP-0.09
Rot. Bonds2

About ethyl (3R,4S)-3-aminooxane-4-carboxylate

ethyl (3R,4S)-3-aminooxane-4-carboxylate (PubChem CID 86709000) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is ethyl (3R,4S)-3-aminooxane-4-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4S)-3-aminooxane-4-carboxylate
PubChem CID86709000
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Nameethyl (3R,4S)-3-aminooxane-4-carboxylate
SMILESCCOC(=O)[C@H]1CCOC[C@@H]1N
InChIInChI=1S/C8H15NO3/c1-2-12-8(10)6-3-4-11-5-7(6)9/h6-7H,2-5,9H2,1H3/t6-,7-/m0/s1
InChIKeyVNYUASQTCPMCCU-BQBZGAKWSA-N
XLogP-0.09
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-aminooxane-4-carboxylate;hydrochloride
CID 78166325
ethyl 2-aminocyclopropane-1-carboxylate
CID 53488445
ethyl 2-aminocyclopentane-1-carboxylate;hydrochloride
CID 22258377
ethyl 3-(4-iodophenyl)oxane-4-carboxylate
CID 67310603
ethyl 8-aminocyclooct-4-ene-1-carboxylate;hydrochloride
CID 172641060
ethyl (3R,4R)-3-[[(1S)-1-phenylethyl]amino]oxane-4-carboxylate
CID 86708998
ethyl 3-[(3R)-oxolan-3-yl]propanoate
CID 86314190
ethyl 1-[(3R)-oxolan-3-yl]piperidine-4-carboxylate
CID 95355404
ethyl 3-aminoazepane-4-carboxylate
CID 155145528
methyl (3S,4S)-4-aminooxane-3-carboxylate;hydrochloride
CID 86346362
ethyl 5-(4-bromophenyl)oxepane-4-carboxylate
CID 144536290
2-ethoxycarbonylcyclobutane-1-carboxylic acid
CID 19889622

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4S)-3-aminooxane-4-carboxylate?
The IUPAC name of ethyl (3R,4S)-3-aminooxane-4-carboxylate (CID 86709000) is ethyl (3R,4S)-3-aminooxane-4-carboxylate.
What is the SMILES notation for ethyl (3R,4S)-3-aminooxane-4-carboxylate?
The canonical SMILES for ethyl (3R,4S)-3-aminooxane-4-carboxylate is CCOC(=O)[C@H]1CCOC[C@@H]1N.
What is the InChIKey of ethyl (3R,4S)-3-aminooxane-4-carboxylate?
The InChIKey is VNYUASQTCPMCCU-BQBZGAKWSA-N. The full InChI is InChI=1S/C8H15NO3/c1-2-12-8(10)6-3-4-11-5-7(6)9/h6-7H,2-5,9H2,1H3/t6-,7-/m0/s1.
What are the key properties of ethyl (3R,4S)-3-aminooxane-4-carboxylate?
ethyl (3R,4S)-3-aminooxane-4-carboxylate has a molecular weight of 173.21 g/mol, XLogP of -0.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4S)-3-aminooxane-4-carboxylate is sourced from PubChem (CID 86709000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).