methyl (2R,3S,4aR,7aR)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxylate

C29H35FN2O5 — CID 170687749

IUPACmethyl (2R,3S,4aR,7aR)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxylate
SMILESCOC(=O)[C@H]1C[C@H]2CCC[C@H]2N(C(=O)c2c(C)cccc2F)[C@H]1c1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C29H35FN2O5/c1-17-8-6-10-22(30)24(17)26(33)32-23-11-7-9-19(23)16-21(27(34)36-5)25(32)18-12-14-20(15-13-18)31-28(35)37-29(2,3)4/h6,8,10,12-15,19,21,23,25H,7,9,11,16H2,1-5H3,(H,31,35)/t19-,21+,23-,25+/m1/s1
InChIKeyRPZBBSMWRSBLSN-YTWNAQTBSA-N
MW510.61 g/mol
LogP6.03
Rot. Bonds4

About methyl (2R,3S,4aR,7aR)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxylate

methyl (2R,3S,4aR,7aR)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxylate (PubChem CID 170687749) has the molecular formula C29H35FN2O5 and a molecular weight of 510.61 g/mol. Its IUPAC name is methyl (2R,3S,4aR,7aR)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,4aR,7aR)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxylate
PubChem CID170687749
Molecular FormulaC29H35FN2O5
Molecular Weight510.61 g/mol
Exact Mass510.25
IUPAC Namemethyl (2R,3S,4aR,7aR)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxylate
SMILESCOC(=O)[C@H]1C[C@H]2CCC[C@H]2N(C(=O)c2c(C)cccc2F)[C@H]1c1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C29H35FN2O5/c1-17-8-6-10-22(30)24(17)26(33)32-23-11-7-9-19(23)16-21(27(34)36-5)25(32)18-12-14-20(15-13-18)31-28(35)37-29(2,3)4/h6,8,10,12-15,19,21,23,25H,7,9,11,16H2,1-5H3,(H,31,35)/t19-,21+,23-,25+/m1/s1
InChIKeyRPZBBSMWRSBLSN-YTWNAQTBSA-N
XLogP6.03
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.61
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2R,3S,4aR,7aR)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,4aR,7aR)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxylate?
The IUPAC name of methyl (2R,3S,4aR,7aR)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxylate (CID 170687749) is methyl (2R,3S,4aR,7aR)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxylate.
What is the SMILES notation for methyl (2R,3S,4aR,7aR)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxylate?
The canonical SMILES for methyl (2R,3S,4aR,7aR)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxylate is COC(=O)[C@H]1C[C@H]2CCC[C@H]2N(C(=O)c2c(C)cccc2F)[C@H]1c1ccc(NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of methyl (2R,3S,4aR,7aR)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxylate?
The InChIKey is RPZBBSMWRSBLSN-YTWNAQTBSA-N. The full InChI is InChI=1S/C29H35FN2O5/c1-17-8-6-10-22(30)24(17)26(33)32-23-11-7-9-19(23)16-21(27(34)36-5)25(32)18-12-14-20(15-13-18)31-28(35)37-29(2,3)4/h6,8,10,12-15,19,21,23,25H,7,9,11,16H2,1-5H3,(H,31,35)/t19-,21+,23-,25+/m1/s1.
What are the key properties of methyl (2R,3S,4aR,7aR)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxylate?
methyl (2R,3S,4aR,7aR)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxylate has a molecular weight of 510.61 g/mol, XLogP of 6.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,4aR,7aR)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxylate is sourced from PubChem (CID 170687749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).