ethyl 2-[[ethyl-[[(1R,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methyl]carbamoyl]amino]acetate

C19H27N3O5 — CID 146439998

IUPACethyl 2-[[ethyl-[[(1R,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methyl]carbamoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N(CC)Cc1ccc2c(c1)[C@H]1C[C@H](N2)[C@H](O)CO1
InChIInChI=1S/C19H27N3O5/c1-3-22(19(25)20-9-18(24)26-4-2)10-12-5-6-14-13(7-12)17-8-15(21-14)16(23)11-27-17/h5-7,15-17,21,23H,3-4,8-11H2,1-2H3,(H,20,25)/t15-,16+,17+/m0/s1
InChIKeyJGCTWNQTXNXLII-GVDBMIGSSA-N
MW377.44 g/mol
LogP1.40
Rot. Bonds6

About ethyl 2-[[ethyl-[[(1R,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methyl]carbamoyl]amino]acetate

ethyl 2-[[ethyl-[[(1R,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methyl]carbamoyl]amino]acetate (PubChem CID 146439998) has the molecular formula C19H27N3O5 and a molecular weight of 377.44 g/mol. Its IUPAC name is ethyl 2-[[ethyl-[[(1R,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methyl]carbamoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[ethyl-[[(1R,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methyl]carbamoyl]amino]acetate
PubChem CID146439998
Molecular FormulaC19H27N3O5
Molecular Weight377.44 g/mol
Exact Mass377.20
IUPAC Nameethyl 2-[[ethyl-[[(1R,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methyl]carbamoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N(CC)Cc1ccc2c(c1)[C@H]1C[C@H](N2)[C@H](O)CO1
InChIInChI=1S/C19H27N3O5/c1-3-22(19(25)20-9-18(24)26-4-2)10-12-5-6-14-13(7-12)17-8-15(21-14)16(23)11-27-17/h5-7,15-17,21,23H,3-4,8-11H2,1-2H3,(H,20,25)/t15-,16+,17+/m0/s1
InChIKeyJGCTWNQTXNXLII-GVDBMIGSSA-N
XLogP1.40
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[ethyl-[[(1R,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methyl]carbamoyl]amino]acetate with MolForge

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Related Compounds

ethyl 3-[(1R,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]propanoate
CID 131974821
tert-butyl 4-[(1R,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]butanoate
CID 158538540
N'-(2,2-dimethylpropyl)-N-[2-[(1S,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]ethyl]oxamide
CID 130476043
(1S,9S,10S)-4-(2-aminoethyl)-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-ol
CID 130476057
3-[(1R,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]propanoic acid
CID 131974807
ethyl 2-(diethylcarbamoylamino)acetate
CID 43385178
1-[[(1S,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methyl]-3-[2-[(2S)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea
CID 140812338
1-[[(1S,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methyl]-3-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea
CID 130476279
3-[(1S,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-N-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]propanamide
CID 130476228
(1R,9R,10S)-4-chloro-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-ol
CID 56654246
3-[(1R,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]propanamide
CID 130476271
N-[2-[(1R,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]ethyl]-2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoacetamide
CID 130476064

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[ethyl-[[(1R,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methyl]carbamoyl]amino]acetate?
The IUPAC name of ethyl 2-[[ethyl-[[(1R,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methyl]carbamoyl]amino]acetate (CID 146439998) is ethyl 2-[[ethyl-[[(1R,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methyl]carbamoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[ethyl-[[(1R,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methyl]carbamoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[ethyl-[[(1R,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methyl]carbamoyl]amino]acetate is CCOC(=O)CNC(=O)N(CC)Cc1ccc2c(c1)[C@H]1C[C@H](N2)[C@H](O)CO1.
What is the InChIKey of ethyl 2-[[ethyl-[[(1R,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methyl]carbamoyl]amino]acetate?
The InChIKey is JGCTWNQTXNXLII-GVDBMIGSSA-N. The full InChI is InChI=1S/C19H27N3O5/c1-3-22(19(25)20-9-18(24)26-4-2)10-12-5-6-14-13(7-12)17-8-15(21-14)16(23)11-27-17/h5-7,15-17,21,23H,3-4,8-11H2,1-2H3,(H,20,25)/t15-,16+,17+/m0/s1.
What are the key properties of ethyl 2-[[ethyl-[[(1R,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methyl]carbamoyl]amino]acetate?
ethyl 2-[[ethyl-[[(1R,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methyl]carbamoyl]amino]acetate has a molecular weight of 377.44 g/mol, XLogP of 1.40, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[ethyl-[[(1R,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methyl]carbamoyl]amino]acetate is sourced from PubChem (CID 146439998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).