tert-butyl 3-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C27H40FN5O3 — CID 167179640

IUPACtert-butyl 3-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c1CCNC3)C2
InChIInChI=1S/C27H40FN5O3/c1-26(2,3)36-25(34)33-19-5-6-20(33)12-17(11-19)23-21-7-9-29-14-22(21)30-24(31-23)35-16-27-8-4-10-32(27)15-18(28)13-27/h17-20,29H,4-16H2,1-3H3/t17?,18-,19?,20?,27+/m1/s1
InChIKeyICSOKFMNYYJALP-SNJAELMISA-N
MW501.65 g/mol
LogP3.72
Rot. Bonds4

About tert-butyl 3-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 167179640) has the molecular formula C27H40FN5O3 and a molecular weight of 501.65 g/mol. Its IUPAC name is tert-butyl 3-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID167179640
Molecular FormulaC27H40FN5O3
Molecular Weight501.65 g/mol
Exact Mass501.31
IUPAC Nametert-butyl 3-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c1CCNC3)C2
InChIInChI=1S/C27H40FN5O3/c1-26(2,3)36-25(34)33-19-5-6-20(33)12-17(11-19)23-21-7-9-29-14-22(21)30-24(31-23)35-16-27-8-4-10-32(27)15-18(28)13-27/h17-20,29H,4-16H2,1-3H3/t17?,18-,19?,20?,27+/m1/s1
InChIKeyICSOKFMNYYJALP-SNJAELMISA-N
XLogP3.72
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.65
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 167179640) is tert-butyl 3-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CC(c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c1CCNC3)C2.
What is the InChIKey of tert-butyl 3-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is ICSOKFMNYYJALP-SNJAELMISA-N. The full InChI is InChI=1S/C27H40FN5O3/c1-26(2,3)36-25(34)33-19-5-6-20(33)12-17(11-19)23-21-7-9-29-14-22(21)30-24(31-23)35-16-27-8-4-10-32(27)15-18(28)13-27/h17-20,29H,4-16H2,1-3H3/t17?,18-,19?,20?,27+/m1/s1.
What are the key properties of tert-butyl 3-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 501.65 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 167179640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).