ethyl 2-[(1S)-1-amino-4-chloro-2,3-dihydroinden-1-yl]acetate

C13H16ClNO2 — CID 170356428

IUPACethyl 2-[(1S)-1-amino-4-chloro-2,3-dihydroinden-1-yl]acetate
SMILESCCOC(=O)C[C@@]1(N)CCc2c(Cl)cccc21
InChIInChI=1S/C13H16ClNO2/c1-2-17-12(16)8-13(15)7-6-9-10(13)4-3-5-11(9)14/h3-5H,2,6-8,15H2,1H3/t13-/m0/s1
InChIKeyAKESAFAWLRAHKR-ZDUSSCGKSA-N
MW253.73 g/mol
LogP2.39
Rot. Bonds3

About ethyl 2-[(1S)-1-amino-4-chloro-2,3-dihydroinden-1-yl]acetate

ethyl 2-[(1S)-1-amino-4-chloro-2,3-dihydroinden-1-yl]acetate (PubChem CID 170356428) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is ethyl 2-[(1S)-1-amino-4-chloro-2,3-dihydroinden-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S)-1-amino-4-chloro-2,3-dihydroinden-1-yl]acetate
PubChem CID170356428
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Nameethyl 2-[(1S)-1-amino-4-chloro-2,3-dihydroinden-1-yl]acetate
SMILESCCOC(=O)C[C@@]1(N)CCc2c(Cl)cccc21
InChIInChI=1S/C13H16ClNO2/c1-2-17-12(16)8-13(15)7-6-9-10(13)4-3-5-11(9)14/h3-5H,2,6-8,15H2,1H3/t13-/m0/s1
InChIKeyAKESAFAWLRAHKR-ZDUSSCGKSA-N
XLogP2.39
TPSA52.32 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 ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(1-amino-2,3-dihydroinden-1-yl)acetate
CID 79848288
(1-amino-4-chloro-2,3-dihydroinden-1-yl)methanol
CID 83908135
ethyl 2-(4-chloro-6-fluoro-1-hydroxy-2,3-dihydroinden-1-yl)acetate
CID 10978626
methyl 2-[(1S)-1-amino-2,3-dihydroinden-1-yl]acetate
CID 134496722
ethyl 2-(4-chloro-2,3-dihydro-1H-inden-1-yl)acetate
CID 23549532
ethyl 2-(1-amino-7-methyl-3,4-dihydro-2H-naphthalen-1-yl)acetate
CID 174154255
5-chloro-1-methyl-3,4-dihydro-2H-naphthalen-1-amine
CID 83753287
ethyl 2-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)acetate
CID 12507120
ethyl 2-[(2R)-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl]acetate
CID 94425197
ethyl 1-[(2,6-dichlorophenyl)methyl]cyclopropane-1-carboxylate
CID 125471436
1-amino-5-chloro-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 83911210
ethyl 2-[(2R)-2-hydroxy-5-methoxy-3,4-dihydro-1H-naphthalen-2-yl]acetate
CID 125113228

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S)-1-amino-4-chloro-2,3-dihydroinden-1-yl]acetate?
The IUPAC name of ethyl 2-[(1S)-1-amino-4-chloro-2,3-dihydroinden-1-yl]acetate (CID 170356428) is ethyl 2-[(1S)-1-amino-4-chloro-2,3-dihydroinden-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(1S)-1-amino-4-chloro-2,3-dihydroinden-1-yl]acetate?
The canonical SMILES for ethyl 2-[(1S)-1-amino-4-chloro-2,3-dihydroinden-1-yl]acetate is CCOC(=O)C[C@@]1(N)CCc2c(Cl)cccc21.
What is the InChIKey of ethyl 2-[(1S)-1-amino-4-chloro-2,3-dihydroinden-1-yl]acetate?
The InChIKey is AKESAFAWLRAHKR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-2-17-12(16)8-13(15)7-6-9-10(13)4-3-5-11(9)14/h3-5H,2,6-8,15H2,1H3/t13-/m0/s1.
What are the key properties of ethyl 2-[(1S)-1-amino-4-chloro-2,3-dihydroinden-1-yl]acetate?
ethyl 2-[(1S)-1-amino-4-chloro-2,3-dihydroinden-1-yl]acetate has a molecular weight of 253.73 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S)-1-amino-4-chloro-2,3-dihydroinden-1-yl]acetate is sourced from PubChem (CID 170356428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).