ethyl (2R)-2-amino-2-[(3S)-oxan-3-yl]acetate

C9H17NO3 — CID 96668917

IUPACethyl (2R)-2-amino-2-[(3S)-oxan-3-yl]acetate
SMILESCCOC(=O)[C@H](N)[C@@H]1CCCOC1
InChIInChI=1S/C9H17NO3/c1-2-13-9(11)8(10)7-4-3-5-12-6-7/h7-8H,2-6,10H2,1H3/t7-,8-/m1/s1
InChIKeyVARAPWDGWYVCRM-HTQZYQBOSA-N
MW187.24 g/mol
LogP0.30
Rot. Bonds3

About ethyl (2R)-2-amino-2-[(3S)-oxan-3-yl]acetate

ethyl (2R)-2-amino-2-[(3S)-oxan-3-yl]acetate (PubChem CID 96668917) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is ethyl (2R)-2-amino-2-[(3S)-oxan-3-yl]acetate.

Molecular Properties

Compound Nameethyl (2R)-2-amino-2-[(3S)-oxan-3-yl]acetate
PubChem CID96668917
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Nameethyl (2R)-2-amino-2-[(3S)-oxan-3-yl]acetate
SMILESCCOC(=O)[C@H](N)[C@@H]1CCCOC1
InChIInChI=1S/C9H17NO3/c1-2-13-9(11)8(10)7-4-3-5-12-6-7/h7-8H,2-6,10H2,1H3/t7-,8-/m1/s1
InChIKeyVARAPWDGWYVCRM-HTQZYQBOSA-N
XLogP0.30
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2S)-2-amino-2-[(3R)-oxan-3-yl]acetate
CID 96668920
ethyl 2-(methylamino)-2-(oxan-3-yl)acetate
CID 63740066
ethyl 2-(ethylamino)-2-(oxan-3-yl)acetate
CID 63740064
ethyl (3S)-3-hydroxy-3-[(3S)-oxan-3-yl]propanoate
CID 124508739
(2S)-2-amino-2-(oxan-3-yl)acetic acid
CID 107134850
ethyl 4-chloro-4-(oxan-3-yl)butanoate
CID 103440101
ethyl 3-(oxan-3-yl)-3-(propylamino)propanoate
CID 65236041
(1S)-1-[(3R)-oxan-3-yl]ethanamine
CID 96637700
2-(2-ethoxypropanoylamino)-2-(oxan-3-yl)acetic acid
CID 120549024
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-3-yl)acetate
CID 71479909
2-(oxan-3-yl)pentan-3-one
CID 107135382
ethyl 2-cyclopentylpropanoate
CID 10654733

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-amino-2-[(3S)-oxan-3-yl]acetate?
The IUPAC name of ethyl (2R)-2-amino-2-[(3S)-oxan-3-yl]acetate (CID 96668917) is ethyl (2R)-2-amino-2-[(3S)-oxan-3-yl]acetate.
What is the SMILES notation for ethyl (2R)-2-amino-2-[(3S)-oxan-3-yl]acetate?
The canonical SMILES for ethyl (2R)-2-amino-2-[(3S)-oxan-3-yl]acetate is CCOC(=O)[C@H](N)[C@@H]1CCCOC1.
What is the InChIKey of ethyl (2R)-2-amino-2-[(3S)-oxan-3-yl]acetate?
The InChIKey is VARAPWDGWYVCRM-HTQZYQBOSA-N. The full InChI is InChI=1S/C9H17NO3/c1-2-13-9(11)8(10)7-4-3-5-12-6-7/h7-8H,2-6,10H2,1H3/t7-,8-/m1/s1.
What are the key properties of ethyl (2R)-2-amino-2-[(3S)-oxan-3-yl]acetate?
ethyl (2R)-2-amino-2-[(3S)-oxan-3-yl]acetate has a molecular weight of 187.24 g/mol, XLogP of 0.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-amino-2-[(3S)-oxan-3-yl]acetate is sourced from PubChem (CID 96668917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).