ethyl 2-[[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-methylamino]acetate

C15H21NO4 — CID 30921029

IUPACethyl 2-[[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-methylamino]acetate
SMILESCCOC(=O)CN(C)[C@@H]1COc2c(cccc2OC)C1
InChIInChI=1S/C15H21NO4/c1-4-19-14(17)9-16(2)12-8-11-6-5-7-13(18-3)15(11)20-10-12/h5-7,12H,4,8-10H2,1-3H3/t12-/m0/s1
InChIKeyJHYWFFCTOAYASJ-LBPRGKRZSA-N
MW279.34 g/mol
LogP1.49
Rot. Bonds5

About ethyl 2-[[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-methylamino]acetate

ethyl 2-[[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-methylamino]acetate (PubChem CID 30921029) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is ethyl 2-[[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-methylamino]acetate
PubChem CID30921029
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Nameethyl 2-[[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-methylamino]acetate
SMILESCCOC(=O)CN(C)[C@@H]1COc2c(cccc2OC)C1
InChIInChI=1S/C15H21NO4/c1-4-19-14(17)9-16(2)12-8-11-6-5-7-13(18-3)15(11)20-10-12/h5-7,12H,4,8-10H2,1-3H3/t12-/m0/s1
InChIKeyJHYWFFCTOAYASJ-LBPRGKRZSA-N
XLogP1.49
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N,N-dibutyl-8-methoxy-3,4-dihydro-2H-chromen-3-amine
CID 129411882
(3R)-8-methoxy-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 7023638
(3S)-8-methoxy-N-(2-propylsulfanylethyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 97115385
N-[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]ethanesulfonamide
CID 93072784
2-[[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]benzamide
CID 97286229
2-cyclopentyl-1-[4-(8-methoxy-3,4-dihydro-2H-chromene-3-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 137344339
3-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-4-methylbenzamide
CID 72917856
(3S)-8-methoxy-N-methyl-N-[(3-methyl-4-pyridinyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 97152035
(3R)-8-methoxy-N-methyl-N-[(4-methylthiadiazol-5-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 95212949
(3R)-8-methoxy-N-methyl-N-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 97203250
ethyl 2-[[(1R)-1-(2-methoxyphenyl)ethyl]-methylamino]acetate
CID 94157373
N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]piperidine-1-carboxamide
CID 72877803

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-methylamino]acetate?
The IUPAC name of ethyl 2-[[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-methylamino]acetate (CID 30921029) is ethyl 2-[[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-methylamino]acetate.
What is the SMILES notation for ethyl 2-[[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-methylamino]acetate?
The canonical SMILES for ethyl 2-[[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-methylamino]acetate is CCOC(=O)CN(C)[C@@H]1COc2c(cccc2OC)C1.
What is the InChIKey of ethyl 2-[[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-methylamino]acetate?
The InChIKey is JHYWFFCTOAYASJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H21NO4/c1-4-19-14(17)9-16(2)12-8-11-6-5-7-13(18-3)15(11)20-10-12/h5-7,12H,4,8-10H2,1-3H3/t12-/m0/s1.
What are the key properties of ethyl 2-[[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-methylamino]acetate?
ethyl 2-[[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-methylamino]acetate has a molecular weight of 279.34 g/mol, XLogP of 1.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-methylamino]acetate is sourced from PubChem (CID 30921029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).