benzyl 9-cyclopropyl-3-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-6-oxopyrido[1,2-a]pyrimidine-7-carboxylate

C28H31FN4O5 — CID 10839748

IUPACbenzyl 9-cyclopropyl-3-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-6-oxopyrido[1,2-a]pyrimidine-7-carboxylate
SMILESCC(C)(C)OC(=O)NC1CCN(c2nc3c(C4CC4)cc(C(=O)OCc4ccccc4)c(=O)n3cc2F)C1
InChIInChI=1S/C28H31FN4O5/c1-28(2,3)38-27(36)30-19-11-12-32(14-19)24-22(29)15-33-23(31-24)20(18-9-10-18)13-21(25(33)34)26(35)37-16-17-7-5-4-6-8-17/h4-8,13,15,18-19H,9-12,14,16H2,1-3H3,(H,30,36)
InChIKeyVXZUQOBEQMNSSG-UHFFFAOYSA-N
MW522.58 g/mol
LogP4.17
Rot. Bonds6

About benzyl 9-cyclopropyl-3-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-6-oxopyrido[1,2-a]pyrimidine-7-carboxylate

benzyl 9-cyclopropyl-3-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-6-oxopyrido[1,2-a]pyrimidine-7-carboxylate (PubChem CID 10839748) has the molecular formula C28H31FN4O5 and a molecular weight of 522.58 g/mol. Its IUPAC name is benzyl 9-cyclopropyl-3-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-6-oxopyrido[1,2-a]pyrimidine-7-carboxylate.

Molecular Properties

Compound Namebenzyl 9-cyclopropyl-3-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-6-oxopyrido[1,2-a]pyrimidine-7-carboxylate
PubChem CID10839748
Molecular FormulaC28H31FN4O5
Molecular Weight522.58 g/mol
Exact Mass522.23
IUPAC Namebenzyl 9-cyclopropyl-3-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-6-oxopyrido[1,2-a]pyrimidine-7-carboxylate
SMILESCC(C)(C)OC(=O)NC1CCN(c2nc3c(C4CC4)cc(C(=O)OCc4ccccc4)c(=O)n3cc2F)C1
InChIInChI=1S/C28H31FN4O5/c1-28(2,3)38-27(36)30-19-11-12-32(14-19)24-22(29)15-33-23(31-24)20(18-9-10-18)13-21(25(33)34)26(35)37-16-17-7-5-4-6-8-17/h4-8,13,15,18-19H,9-12,14,16H2,1-3H3,(H,30,36)
InChIKeyVXZUQOBEQMNSSG-UHFFFAOYSA-N
XLogP4.17
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.58
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of benzyl 9-cyclopropyl-3-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-6-oxopyrido[1,2-a]pyrimidine-7-carboxylate?
The IUPAC name of benzyl 9-cyclopropyl-3-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-6-oxopyrido[1,2-a]pyrimidine-7-carboxylate (CID 10839748) is benzyl 9-cyclopropyl-3-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-6-oxopyrido[1,2-a]pyrimidine-7-carboxylate.
What is the SMILES notation for benzyl 9-cyclopropyl-3-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-6-oxopyrido[1,2-a]pyrimidine-7-carboxylate?
The canonical SMILES for benzyl 9-cyclopropyl-3-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-6-oxopyrido[1,2-a]pyrimidine-7-carboxylate is CC(C)(C)OC(=O)NC1CCN(c2nc3c(C4CC4)cc(C(=O)OCc4ccccc4)c(=O)n3cc2F)C1.
What is the InChIKey of benzyl 9-cyclopropyl-3-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-6-oxopyrido[1,2-a]pyrimidine-7-carboxylate?
The InChIKey is VXZUQOBEQMNSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O5/c1-28(2,3)38-27(36)30-19-11-12-32(14-19)24-22(29)15-33-23(31-24)20(18-9-10-18)13-21(25(33)34)26(35)37-16-17-7-5-4-6-8-17/h4-8,13,15,18-19H,9-12,14,16H2,1-3H3,(H,30,36).
What are the key properties of benzyl 9-cyclopropyl-3-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-6-oxopyrido[1,2-a]pyrimidine-7-carboxylate?
benzyl 9-cyclopropyl-3-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-6-oxopyrido[1,2-a]pyrimidine-7-carboxylate has a molecular weight of 522.58 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 9-cyclopropyl-3-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-6-oxopyrido[1,2-a]pyrimidine-7-carboxylate is sourced from PubChem (CID 10839748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).