ethyl 2-[[(13S)-10,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]oxycarbonylamino]acetate

C25H30N2O4 — CID 90673763

IUPACethyl 2-[[(13S)-10,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]oxycarbonylamino]acetate
SMILESCCOC(=O)CNC(=O)Oc1ccc2c(c1)C1(c3ccccc3)CCN(C)C(C2)[C@H]1C
InChIInChI=1S/C25H30N2O4/c1-4-30-23(28)16-26-24(29)31-20-11-10-18-14-22-17(2)25(21(18)15-20,12-13-27(22)3)19-8-6-5-7-9-19/h5-11,15,17,22H,4,12-14,16H2,1-3H3,(H,26,29)/t17-,22?,25?/m1/s1
InChIKeyBUXWBZZLBFOYBS-RVCSHAMNSA-N
MW422.53 g/mol
LogP3.52
Rot. Bonds5

About ethyl 2-[[(13S)-10,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]oxycarbonylamino]acetate

ethyl 2-[[(13S)-10,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]oxycarbonylamino]acetate (PubChem CID 90673763) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is ethyl 2-[[(13S)-10,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]oxycarbonylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(13S)-10,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]oxycarbonylamino]acetate
PubChem CID90673763
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Nameethyl 2-[[(13S)-10,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]oxycarbonylamino]acetate
SMILESCCOC(=O)CNC(=O)Oc1ccc2c(c1)C1(c3ccccc3)CCN(C)C(C2)[C@H]1C
InChIInChI=1S/C25H30N2O4/c1-4-30-23(28)16-26-24(29)31-20-11-10-18-14-22-17(2)25(21(18)15-20,12-13-27(22)3)19-8-6-5-7-9-19/h5-11,15,17,22H,4,12-14,16H2,1-3H3,(H,26,29)/t17-,22?,25?/m1/s1
InChIKeyBUXWBZZLBFOYBS-RVCSHAMNSA-N
XLogP3.52
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(13S)-10,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]oxycarbonylamino]acetate?
The IUPAC name of ethyl 2-[[(13S)-10,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]oxycarbonylamino]acetate (CID 90673763) is ethyl 2-[[(13S)-10,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]oxycarbonylamino]acetate.
What is the SMILES notation for ethyl 2-[[(13S)-10,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]oxycarbonylamino]acetate?
The canonical SMILES for ethyl 2-[[(13S)-10,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]oxycarbonylamino]acetate is CCOC(=O)CNC(=O)Oc1ccc2c(c1)C1(c3ccccc3)CCN(C)C(C2)[C@H]1C.
What is the InChIKey of ethyl 2-[[(13S)-10,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]oxycarbonylamino]acetate?
The InChIKey is BUXWBZZLBFOYBS-RVCSHAMNSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-4-30-23(28)16-26-24(29)31-20-11-10-18-14-22-17(2)25(21(18)15-20,12-13-27(22)3)19-8-6-5-7-9-19/h5-11,15,17,22H,4,12-14,16H2,1-3H3,(H,26,29)/t17-,22?,25?/m1/s1.
What are the key properties of ethyl 2-[[(13S)-10,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]oxycarbonylamino]acetate?
ethyl 2-[[(13S)-10,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]oxycarbonylamino]acetate has a molecular weight of 422.53 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(13S)-10,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]oxycarbonylamino]acetate is sourced from PubChem (CID 90673763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).