methyl (2S)-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)propanoate

C15H21NO2 — CID 43723688

IUPACmethyl (2S)-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)propanoate
SMILESCOC(=O)[C@H](C)NC1CCCCc2ccccc21
InChIInChI=1S/C15H21NO2/c1-11(15(17)18-2)16-14-10-6-4-8-12-7-3-5-9-13(12)14/h3,5,7,9,11,14,16H,4,6,8,10H2,1-2H3/t11-,14?/m0/s1
InChIKeyNBIYJONMJDECPM-ZSOXZCCMSA-N
MW247.34 g/mol
LogP2.61
Rot. Bonds3

About methyl (2S)-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)propanoate

methyl (2S)-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)propanoate (PubChem CID 43723688) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is methyl (2S)-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)propanoate
PubChem CID43723688
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Namemethyl (2S)-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)propanoate
SMILESCOC(=O)[C@H](C)NC1CCCCc2ccccc21
InChIInChI=1S/C15H21NO2/c1-11(15(17)18-2)16-14-10-6-4-8-12-7-3-5-9-13(12)14/h3,5,7,9,11,14,16H,4,6,8,10H2,1-2H3/t11-,14?/m0/s1
InChIKeyNBIYJONMJDECPM-ZSOXZCCMSA-N
XLogP2.61
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(2,3-dihydro-1H-inden-1-ylamino)propanoate
CID 60780698
N-methyl-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)propanamide
CID 54950260
N,N-dimethyl-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)propanamide
CID 43573994
methyl 2-cyclopropyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)acetate
CID 113369459
2-methyl-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)propan-1-ol
CID 153344227
N-(3-methylbutan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 43131355
methyl (2S)-2-[(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]propanoate
CID 115418277
(1S)-N-propan-2-yl-1,2,3,4-tetrahydronaphthalen-1-amine;(1R)-N-propan-2-yl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 158216876
methyl (2S)-2-[(2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl)amino]propanoate
CID 115531954
methyl 2-methyl-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)propanoate
CID 43726050
3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)butanoic acid
CID 43652089
(2S)-1-(2,3-dihydroindol-1-yl)-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-1-one
CID 2447407

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)propanoate?
The IUPAC name of methyl (2S)-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)propanoate (CID 43723688) is methyl (2S)-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)propanoate.
What is the SMILES notation for methyl (2S)-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)propanoate?
The canonical SMILES for methyl (2S)-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)propanoate is COC(=O)[C@H](C)NC1CCCCc2ccccc21.
What is the InChIKey of methyl (2S)-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)propanoate?
The InChIKey is NBIYJONMJDECPM-ZSOXZCCMSA-N. The full InChI is InChI=1S/C15H21NO2/c1-11(15(17)18-2)16-14-10-6-4-8-12-7-3-5-9-13(12)14/h3,5,7,9,11,14,16H,4,6,8,10H2,1-2H3/t11-,14?/m0/s1.
What are the key properties of methyl (2S)-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)propanoate?
methyl (2S)-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)propanoate has a molecular weight of 247.34 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)propanoate is sourced from PubChem (CID 43723688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).