[(1S)-10-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-1-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]methylcarbamic acid

C14H17F2N5O6 — CID 91485462

IUPAC[(1S)-10-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-1-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]methylcarbamic acid
SMILESCCOC(=O)C(F)(F)ON1C(=O)N2C[C@]1(C)c1cn[nH]c1C2CNC(=O)O
InChIInChI=1S/C14H17F2N5O6/c1-3-26-10(22)14(15,16)27-21-12(25)20-6-13(21,2)7-4-18-19-9(7)8(20)5-17-11(23)24/h4,8,17H,3,5-6H2,1-2H3,(H,18,19)(H,23,24)/t8?,13-/m1/s1
InChIKeyVMBOFUFUCHLPQP-AZMWARKLSA-N
MW389.32 g/mol
LogP0.77
Rot. Bonds6

About [(1S)-10-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-1-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]methylcarbamic acid

[(1S)-10-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-1-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]methylcarbamic acid (PubChem CID 91485462) has the molecular formula C14H17F2N5O6 and a molecular weight of 389.32 g/mol. Its IUPAC name is [(1S)-10-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-1-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]methylcarbamic acid.

Molecular Properties

Compound Name[(1S)-10-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-1-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]methylcarbamic acid
PubChem CID91485462
Molecular FormulaC14H17F2N5O6
Molecular Weight389.32 g/mol
Exact Mass389.11
IUPAC Name[(1S)-10-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-1-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]methylcarbamic acid
SMILESCCOC(=O)C(F)(F)ON1C(=O)N2C[C@]1(C)c1cn[nH]c1C2CNC(=O)O
InChIInChI=1S/C14H17F2N5O6/c1-3-26-10(22)14(15,16)27-21-12(25)20-6-13(21,2)7-4-18-19-9(7)8(20)5-17-11(23)24/h4,8,17H,3,5-6H2,1-2H3,(H,18,19)(H,23,24)/t8?,13-/m1/s1
InChIKeyVMBOFUFUCHLPQP-AZMWARKLSA-N
XLogP0.77
TPSA137.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.32
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1S)-10-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-1-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]methylcarbamic acid?
The IUPAC name of [(1S)-10-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-1-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]methylcarbamic acid (CID 91485462) is [(1S)-10-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-1-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]methylcarbamic acid.
What is the SMILES notation for [(1S)-10-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-1-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]methylcarbamic acid?
The canonical SMILES for [(1S)-10-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-1-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]methylcarbamic acid is CCOC(=O)C(F)(F)ON1C(=O)N2C[C@]1(C)c1cn[nH]c1C2CNC(=O)O.
What is the InChIKey of [(1S)-10-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-1-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]methylcarbamic acid?
The InChIKey is VMBOFUFUCHLPQP-AZMWARKLSA-N. The full InChI is InChI=1S/C14H17F2N5O6/c1-3-26-10(22)14(15,16)27-21-12(25)20-6-13(21,2)7-4-18-19-9(7)8(20)5-17-11(23)24/h4,8,17H,3,5-6H2,1-2H3,(H,18,19)(H,23,24)/t8?,13-/m1/s1.
What are the key properties of [(1S)-10-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-1-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]methylcarbamic acid?
[(1S)-10-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-1-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]methylcarbamic acid has a molecular weight of 389.32 g/mol, XLogP of 0.77, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-10-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-1-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]methylcarbamic acid is sourced from PubChem (CID 91485462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).