ethyl 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-chromen-2-yl]acetate

C18H25NO5 — CID 10854265

IUPACethyl 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-chromen-2-yl]acetate
SMILESCCOC(=O)CC1CCc2cc(NC(=O)OC(C)(C)C)ccc2O1
InChIInChI=1S/C18H25NO5/c1-5-22-16(20)11-14-8-6-12-10-13(7-9-15(12)23-14)19-17(21)24-18(2,3)4/h7,9-10,14H,5-6,8,11H2,1-4H3,(H,19,21)
InChIKeyPYMDIVUKBDDMBB-UHFFFAOYSA-N
MW335.40 g/mol
LogP3.68
Rot. Bonds4

About ethyl 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-chromen-2-yl]acetate

ethyl 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-chromen-2-yl]acetate (PubChem CID 10854265) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is ethyl 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-chromen-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-chromen-2-yl]acetate
PubChem CID10854265
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Nameethyl 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-chromen-2-yl]acetate
SMILESCCOC(=O)CC1CCc2cc(NC(=O)OC(C)(C)C)ccc2O1
InChIInChI=1S/C18H25NO5/c1-5-22-16(20)11-14-8-6-12-10-13(7-9-15(12)23-14)19-17(21)24-18(2,3)4/h7,9-10,14H,5-6,8,11H2,1-4H3,(H,19,21)
InChIKeyPYMDIVUKBDDMBB-UHFFFAOYSA-N
XLogP3.68
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(6-acetamido-3,4-dihydro-2H-chromen-2-yl)acetate
CID 11391771
tert-butyl N-[2-(aminomethyl)-3,4-dihydro-2H-chromen-6-yl]carbamate
CID 170916446
ethyl 2-[6-[(4-carbamimidoylbenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetate
CID 10619829
ethyl 2-[6-[[4-[(ethoxycarbonylhydrazinylidene)methyl]benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate
CID 54231961
ethyl 2-[6-[[4-(N'-butylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate
CID 18427909
tert-butyl N-[(2S)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]carbamate
CID 130642262
tert-butyl N-(7-acetyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)carbamate
CID 168876766
ethyl 6-acetamido-3,4-dihydro-2H-chromene-2-carboxylate
CID 22471902
methyl 2-(6-amino-3,4-dihydro-2H-chromen-2-yl)acetate;hydrochloride
CID 157401731
tert-butyl N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)carbamate
CID 134368267
tert-butyl N-[1-[2-(dimethylamino)propylamino]-2,3-dihydro-1H-inden-5-yl]carbamate
CID 113250513
ethyl 2-(6-acetamido-3,4-dihydro-2H-chromen-2-yl)-3-hydroxypropanoate
CID 91294786

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-chromen-2-yl]acetate?
The IUPAC name of ethyl 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-chromen-2-yl]acetate (CID 10854265) is ethyl 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-chromen-2-yl]acetate.
What is the SMILES notation for ethyl 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-chromen-2-yl]acetate?
The canonical SMILES for ethyl 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-chromen-2-yl]acetate is CCOC(=O)CC1CCc2cc(NC(=O)OC(C)(C)C)ccc2O1.
What is the InChIKey of ethyl 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-chromen-2-yl]acetate?
The InChIKey is PYMDIVUKBDDMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO5/c1-5-22-16(20)11-14-8-6-12-10-13(7-9-15(12)23-14)19-17(21)24-18(2,3)4/h7,9-10,14H,5-6,8,11H2,1-4H3,(H,19,21).
What are the key properties of ethyl 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-chromen-2-yl]acetate?
ethyl 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-chromen-2-yl]acetate has a molecular weight of 335.40 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-chromen-2-yl]acetate is sourced from PubChem (CID 10854265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).