ethyl 3-[(3S,4S)-4-(aminomethyl)-3,4-dihydro-2H-chromen-3-yl]propanoate

C15H21NO3 — CID 165145553

IUPACethyl 3-[(3S,4S)-4-(aminomethyl)-3,4-dihydro-2H-chromen-3-yl]propanoate
SMILESCCOC(=O)CC[C@@H]1COc2ccccc2[C@H]1CN
InChIInChI=1S/C15H21NO3/c1-2-18-15(17)8-7-11-10-19-14-6-4-3-5-12(14)13(11)9-16/h3-6,11,13H,2,7-10,16H2,1H3/t11-,13+/m1/s1
InChIKeyODWKAOLFIYKEHJ-YPMHNXCESA-N
MW263.34 g/mol
LogP2.08
Rot. Bonds5

About ethyl 3-[(3S,4S)-4-(aminomethyl)-3,4-dihydro-2H-chromen-3-yl]propanoate

ethyl 3-[(3S,4S)-4-(aminomethyl)-3,4-dihydro-2H-chromen-3-yl]propanoate (PubChem CID 165145553) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is ethyl 3-[(3S,4S)-4-(aminomethyl)-3,4-dihydro-2H-chromen-3-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(3S,4S)-4-(aminomethyl)-3,4-dihydro-2H-chromen-3-yl]propanoate
PubChem CID165145553
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Nameethyl 3-[(3S,4S)-4-(aminomethyl)-3,4-dihydro-2H-chromen-3-yl]propanoate
SMILESCCOC(=O)CC[C@@H]1COc2ccccc2[C@H]1CN
InChIInChI=1S/C15H21NO3/c1-2-18-15(17)8-7-11-10-19-14-6-4-3-5-12(14)13(11)9-16/h3-6,11,13H,2,7-10,16H2,1H3/t11-,13+/m1/s1
InChIKeyODWKAOLFIYKEHJ-YPMHNXCESA-N
XLogP2.08
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (1aR,7bS)-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate
CID 67048066
ethyl 2-[(4-amino-3,4-dihydro-2H-chromen-3-yl)sulfanyl]acetate
CID 64614174
(3S,4S)-3,4-dipentyl-3,4-dihydro-2H-chromene
CID 69084900
ethyl 3-(2,3-dihydro-1H-indol-3-yl)propanoate
CID 70913003
ethyl 1-[2-(2,3-dihydro-1-benzofuran-3-yl)acetyl]piperidine-3-carboxylate
CID 110753790
ethyl (3R)-3,4-dihydro-2H-1,4-benzoxazine-3-carboxylate
CID 22882442
ethyl 3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]propanoate
CID 6358638
ethyl 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)propanoate
CID 644376
ethyl 2-[6-(3-aminoazetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-3-yl]acetate
CID 149079669
ethyl 4-[2-(3,4-dihydro-2H-chromen-3-yl)ethylamino]butanoate
CID 14838465
ethyl 2-(2,3-dihydro-1-benzofuran-3-ylmethylamino)propanoate
CID 79226267
2-(2,3-dihydro-1-benzofuran-3-yl)ethyl acetate
CID 15732877

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3S,4S)-4-(aminomethyl)-3,4-dihydro-2H-chromen-3-yl]propanoate?
The IUPAC name of ethyl 3-[(3S,4S)-4-(aminomethyl)-3,4-dihydro-2H-chromen-3-yl]propanoate (CID 165145553) is ethyl 3-[(3S,4S)-4-(aminomethyl)-3,4-dihydro-2H-chromen-3-yl]propanoate.
What is the SMILES notation for ethyl 3-[(3S,4S)-4-(aminomethyl)-3,4-dihydro-2H-chromen-3-yl]propanoate?
The canonical SMILES for ethyl 3-[(3S,4S)-4-(aminomethyl)-3,4-dihydro-2H-chromen-3-yl]propanoate is CCOC(=O)CC[C@@H]1COc2ccccc2[C@H]1CN.
What is the InChIKey of ethyl 3-[(3S,4S)-4-(aminomethyl)-3,4-dihydro-2H-chromen-3-yl]propanoate?
The InChIKey is ODWKAOLFIYKEHJ-YPMHNXCESA-N. The full InChI is InChI=1S/C15H21NO3/c1-2-18-15(17)8-7-11-10-19-14-6-4-3-5-12(14)13(11)9-16/h3-6,11,13H,2,7-10,16H2,1H3/t11-,13+/m1/s1.
What are the key properties of ethyl 3-[(3S,4S)-4-(aminomethyl)-3,4-dihydro-2H-chromen-3-yl]propanoate?
ethyl 3-[(3S,4S)-4-(aminomethyl)-3,4-dihydro-2H-chromen-3-yl]propanoate has a molecular weight of 263.34 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3S,4S)-4-(aminomethyl)-3,4-dihydro-2H-chromen-3-yl]propanoate is sourced from PubChem (CID 165145553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).