ethyl 2-[[(4S)-oxepan-4-yl]amino]acetate

C10H19NO3 — CID 96928243

IUPACethyl 2-[[(4S)-oxepan-4-yl]amino]acetate
SMILESCCOC(=O)CN[C@H]1CCCOCC1
InChIInChI=1S/C10H19NO3/c1-2-14-10(12)8-11-9-4-3-6-13-7-5-9/h9,11H,2-8H2,1H3/t9-/m0/s1
InChIKeyPCKQCEQQPIZUSX-VIFPVBQESA-N
MW201.27 g/mol
LogP0.71
Rot. Bonds4

About ethyl 2-[[(4S)-oxepan-4-yl]amino]acetate

ethyl 2-[[(4S)-oxepan-4-yl]amino]acetate (PubChem CID 96928243) has the molecular formula C10H19NO3 and a molecular weight of 201.27 g/mol. Its IUPAC name is ethyl 2-[[(4S)-oxepan-4-yl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(4S)-oxepan-4-yl]amino]acetate
PubChem CID96928243
Molecular FormulaC10H19NO3
Molecular Weight201.27 g/mol
Exact Mass201.14
IUPAC Nameethyl 2-[[(4S)-oxepan-4-yl]amino]acetate
SMILESCCOC(=O)CN[C@H]1CCCOCC1
InChIInChI=1S/C10H19NO3/c1-2-14-10(12)8-11-9-4-3-6-13-7-5-9/h9,11H,2-8H2,1H3/t9-/m0/s1
InChIKeyPCKQCEQQPIZUSX-VIFPVBQESA-N
XLogP0.71
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(4S)-oxepan-4-yl]amino]acetate?
The IUPAC name of ethyl 2-[[(4S)-oxepan-4-yl]amino]acetate (CID 96928243) is ethyl 2-[[(4S)-oxepan-4-yl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(4S)-oxepan-4-yl]amino]acetate?
The canonical SMILES for ethyl 2-[[(4S)-oxepan-4-yl]amino]acetate is CCOC(=O)CN[C@H]1CCCOCC1.
What is the InChIKey of ethyl 2-[[(4S)-oxepan-4-yl]amino]acetate?
The InChIKey is PCKQCEQQPIZUSX-VIFPVBQESA-N. The full InChI is InChI=1S/C10H19NO3/c1-2-14-10(12)8-11-9-4-3-6-13-7-5-9/h9,11H,2-8H2,1H3/t9-/m0/s1.
What are the key properties of ethyl 2-[[(4S)-oxepan-4-yl]amino]acetate?
ethyl 2-[[(4S)-oxepan-4-yl]amino]acetate has a molecular weight of 201.27 g/mol, XLogP of 0.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(4S)-oxepan-4-yl]amino]acetate is sourced from PubChem (CID 96928243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).