methyl (2S)-6-[(2S)-7-ethoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl]-2-methylhexanoate

C16H29NO3 — CID 59924279

IUPACmethyl (2S)-6-[(2S)-7-ethoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl]-2-methylhexanoate
SMILESCCOC1=N[C@@H](CCCC[C@H](C)C(=O)OC)CCCC1
InChIInChI=1S/C16H29NO3/c1-4-20-15-12-8-7-11-14(17-15)10-6-5-9-13(2)16(18)19-3/h13-14H,4-12H2,1-3H3/t13-,14-/m0/s1
InChIKeyBUVTVPXSTRPNEB-KBPBESRZSA-N
MW283.41 g/mol
LogP3.73
Rot. Bonds7

About methyl (2S)-6-[(2S)-7-ethoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl]-2-methylhexanoate

methyl (2S)-6-[(2S)-7-ethoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl]-2-methylhexanoate (PubChem CID 59924279) has the molecular formula C16H29NO3 and a molecular weight of 283.41 g/mol. Its IUPAC name is methyl (2S)-6-[(2S)-7-ethoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl]-2-methylhexanoate.

Molecular Properties

Compound Namemethyl (2S)-6-[(2S)-7-ethoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl]-2-methylhexanoate
PubChem CID59924279
Molecular FormulaC16H29NO3
Molecular Weight283.41 g/mol
Exact Mass283.21
IUPAC Namemethyl (2S)-6-[(2S)-7-ethoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl]-2-methylhexanoate
SMILESCCOC1=N[C@@H](CCCC[C@H](C)C(=O)OC)CCCC1
InChIInChI=1S/C16H29NO3/c1-4-20-15-12-8-7-11-14(17-15)10-6-5-9-13(2)16(18)19-3/h13-14H,4-12H2,1-3H3/t13-,14-/m0/s1
InChIKeyBUVTVPXSTRPNEB-KBPBESRZSA-N
XLogP3.73
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-6-[(2S)-7-ethoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl]-2-methylhexanoate?
The IUPAC name of methyl (2S)-6-[(2S)-7-ethoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl]-2-methylhexanoate (CID 59924279) is methyl (2S)-6-[(2S)-7-ethoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl]-2-methylhexanoate.
What is the SMILES notation for methyl (2S)-6-[(2S)-7-ethoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl]-2-methylhexanoate?
The canonical SMILES for methyl (2S)-6-[(2S)-7-ethoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl]-2-methylhexanoate is CCOC1=N[C@@H](CCCC[C@H](C)C(=O)OC)CCCC1.
What is the InChIKey of methyl (2S)-6-[(2S)-7-ethoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl]-2-methylhexanoate?
The InChIKey is BUVTVPXSTRPNEB-KBPBESRZSA-N. The full InChI is InChI=1S/C16H29NO3/c1-4-20-15-12-8-7-11-14(17-15)10-6-5-9-13(2)16(18)19-3/h13-14H,4-12H2,1-3H3/t13-,14-/m0/s1.
What are the key properties of methyl (2S)-6-[(2S)-7-ethoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl]-2-methylhexanoate?
methyl (2S)-6-[(2S)-7-ethoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl]-2-methylhexanoate has a molecular weight of 283.41 g/mol, XLogP of 3.73, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-6-[(2S)-7-ethoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl]-2-methylhexanoate is sourced from PubChem (CID 59924279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).