methyl (2S)-2-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]propanoate

C13H16ClNO2 — CID 113291777

IUPACmethyl (2S)-2-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]propanoate
SMILESCOC(=O)[C@H](C)NC1Cc2ccc(Cl)cc2C1
InChIInChI=1S/C13H16ClNO2/c1-8(13(16)17-2)15-12-6-9-3-4-11(14)5-10(9)7-12/h3-5,8,12,15H,6-7H2,1-2H3/t8-,12?/m0/s1
InChIKeyQZLFCEVANAJEEK-KBPLZSHQSA-N
MW253.73 g/mol
LogP1.96
Rot. Bonds3

About methyl (2S)-2-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]propanoate

methyl (2S)-2-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]propanoate (PubChem CID 113291777) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is methyl (2S)-2-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]propanoate
PubChem CID113291777
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Namemethyl (2S)-2-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]propanoate
SMILESCOC(=O)[C@H](C)NC1Cc2ccc(Cl)cc2C1
InChIInChI=1S/C13H16ClNO2/c1-8(13(16)17-2)15-12-6-9-3-4-11(14)5-10(9)7-12/h3-5,8,12,15H,6-7H2,1-2H3/t8-,12?/m0/s1
InChIKeyQZLFCEVANAJEEK-KBPLZSHQSA-N
XLogP1.96
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-3-methylbutanoic acid
CID 113291789
5-chloro-N-(1-methoxy-3-methylbutan-2-yl)-2,3-dihydro-1H-inden-2-amine
CID 81343273
4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]pentan-2-ol
CID 113376014
2-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-N,4-dimethylpentanamide
CID 81333692
methyl 2-[[3-(3-chlorophenyl)cyclobutyl]amino]propanoate
CID 60780699
2-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-4-methylpentan-1-ol
CID 81328281
5-chloro-N-[(1S)-1-(4-methylphenyl)ethyl]-2,3-dihydro-1H-inden-2-amine
CID 115349151
5-chloro-N-(3-methoxy-2-methylpropyl)-2,3-dihydro-1H-inden-2-amine
CID 81332711
5-chloro-N-(2-methyl-1-phenylpropyl)-2,3-dihydro-1H-inden-2-amine
CID 115348805
5-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]pentanamide
CID 114161759
1-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-3-methylbutan-2-ol
CID 115720479
5-chloro-N-[(1R)-1-(furan-2-yl)ethyl]-2,3-dihydro-1H-inden-2-amine
CID 115349183

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]propanoate?
The IUPAC name of methyl (2S)-2-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]propanoate (CID 113291777) is methyl (2S)-2-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]propanoate?
The canonical SMILES for methyl (2S)-2-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]propanoate is COC(=O)[C@H](C)NC1Cc2ccc(Cl)cc2C1.
What is the InChIKey of methyl (2S)-2-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]propanoate?
The InChIKey is QZLFCEVANAJEEK-KBPLZSHQSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-8(13(16)17-2)15-12-6-9-3-4-11(14)5-10(9)7-12/h3-5,8,12,15H,6-7H2,1-2H3/t8-,12?/m0/s1.
What are the key properties of methyl (2S)-2-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]propanoate?
methyl (2S)-2-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]propanoate has a molecular weight of 253.73 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]propanoate is sourced from PubChem (CID 113291777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).