methyl (1R,5S)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-(3-propan-2-yloxypropylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

C29H35FN2O5 — CID 25067912

IUPACmethyl (1R,5S)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-(3-propan-2-yloxypropylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCCCOC(C)C
InChIInChI=1S/C29H35FN2O5/c1-19(2)36-15-7-14-31-29(34)32-22-11-13-25(32)27(28(33)35-3)24(17-22)23-12-10-21(30)16-26(23)37-18-20-8-5-4-6-9-20/h4-6,8-10,12,16,19,22,25H,7,11,13-15,17-18H2,1-3H3,(H,31,34)/t22-,25+/m0/s1
InChIKeyRMYIBRUTXZWHLJ-WIOPSUGQSA-N
MW510.61 g/mol
LogP5.09
Rot. Bonds10

About methyl (1R,5S)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-(3-propan-2-yloxypropylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

methyl (1R,5S)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-(3-propan-2-yloxypropylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 25067912) has the molecular formula C29H35FN2O5 and a molecular weight of 510.61 g/mol. Its IUPAC name is methyl (1R,5S)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-(3-propan-2-yloxypropylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-(3-propan-2-yloxypropylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID25067912
Molecular FormulaC29H35FN2O5
Molecular Weight510.61 g/mol
Exact Mass510.25
IUPAC Namemethyl (1R,5S)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-(3-propan-2-yloxypropylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCCCOC(C)C
InChIInChI=1S/C29H35FN2O5/c1-19(2)36-15-7-14-31-29(34)32-22-11-13-25(32)27(28(33)35-3)24(17-22)23-12-10-21(30)16-26(23)37-18-20-8-5-4-6-9-20/h4-6,8-10,12,16,19,22,25H,7,11,13-15,17-18H2,1-3H3,(H,31,34)/t22-,25+/m0/s1
InChIKeyRMYIBRUTXZWHLJ-WIOPSUGQSA-N
XLogP5.09
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.61
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-(3-propan-2-yloxypropylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-(3-propan-2-yloxypropylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 25067912) is methyl (1R,5S)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-(3-propan-2-yloxypropylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,5S)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-(3-propan-2-yloxypropylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-(3-propan-2-yloxypropylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCCCOC(C)C.
What is the InChIKey of methyl (1R,5S)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-(3-propan-2-yloxypropylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is RMYIBRUTXZWHLJ-WIOPSUGQSA-N. The full InChI is InChI=1S/C29H35FN2O5/c1-19(2)36-15-7-14-31-29(34)32-22-11-13-25(32)27(28(33)35-3)24(17-22)23-12-10-21(30)16-26(23)37-18-20-8-5-4-6-9-20/h4-6,8-10,12,16,19,22,25H,7,11,13-15,17-18H2,1-3H3,(H,31,34)/t22-,25+/m0/s1.
What are the key properties of methyl (1R,5S)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-(3-propan-2-yloxypropylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-(3-propan-2-yloxypropylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 510.61 g/mol, XLogP of 5.09, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-(3-propan-2-yloxypropylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 25067912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).