methyl (2S)-2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]propanoate

C15H21NO3 — CID 43786783

IUPACmethyl (2S)-2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]propanoate
SMILESCOC(=O)[C@H](C)NC1CCCOc2c(C)cccc21
InChIInChI=1S/C15H21NO3/c1-10-6-4-7-12-13(8-5-9-19-14(10)12)16-11(2)15(17)18-3/h4,6-7,11,13,16H,5,8-9H2,1-3H3/t11-,13?/m0/s1
InChIKeyMZMQYNVDMPQKNS-AMGKYWFPSA-N
MW263.34 g/mol
LogP2.36
Rot. Bonds3

About methyl (2S)-2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]propanoate

methyl (2S)-2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]propanoate (PubChem CID 43786783) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is methyl (2S)-2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]propanoate
PubChem CID43786783
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Namemethyl (2S)-2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]propanoate
SMILESCOC(=O)[C@H](C)NC1CCCOc2c(C)cccc21
InChIInChI=1S/C15H21NO3/c1-10-6-4-7-12-13(8-5-9-19-14(10)12)16-11(2)15(17)18-3/h4,6-7,11,13,16H,5,8-9H2,1-3H3/t11-,13?/m0/s1
InChIKeyMZMQYNVDMPQKNS-AMGKYWFPSA-N
XLogP2.36
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2S)-2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]propanoate with MolForge

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Launch Full Analysis

Related Compounds

3-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]butanamide
CID 115867765
9-methyl-N-(3-methylbutan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43773923
N-(3,3-dimethylbutan-2-yl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 104827930
N-[(1R)-1-cyclopentylethyl]-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 81395681
9-methyl-N-(4-methylpentan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43775765
N-[(1S)-1-cyclohexylethyl]-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 81390991
9-methyl-N-(1-methylsulfonylpropan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 64630387
9-methyl-N-(1-methylsulfinylpropan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 104537553
(2R)-2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]butan-1-ol
CID 103922465
9-bromo-N-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43512414
N-(2-methylpropyl)-2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]acetamide
CID 115920147
methyl (2S)-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)propanoate
CID 43723688

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]propanoate?
The IUPAC name of methyl (2S)-2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]propanoate (CID 43786783) is methyl (2S)-2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]propanoate?
The canonical SMILES for methyl (2S)-2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]propanoate is COC(=O)[C@H](C)NC1CCCOc2c(C)cccc21.
What is the InChIKey of methyl (2S)-2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]propanoate?
The InChIKey is MZMQYNVDMPQKNS-AMGKYWFPSA-N. The full InChI is InChI=1S/C15H21NO3/c1-10-6-4-7-12-13(8-5-9-19-14(10)12)16-11(2)15(17)18-3/h4,6-7,11,13,16H,5,8-9H2,1-3H3/t11-,13?/m0/s1.
What are the key properties of methyl (2S)-2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]propanoate?
methyl (2S)-2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]propanoate has a molecular weight of 263.34 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]propanoate is sourced from PubChem (CID 43786783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).