tert-butyl 5-[(2-chloro-5-fluorophenyl)methyl]-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxylate

C28H35ClFN5O6 — CID 58103614

IUPACtert-butyl 5-[(2-chloro-5-fluorophenyl)methyl]-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxylate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCN(c2c(C(=O)OC(C)(C)C)c3[nH]c(=O)[nH]c(=O)c3n2Cc2cc(F)ccc2Cl)C1
InChIInChI=1S/C28H35ClFN5O6/c1-27(2,3)40-24(37)19-20-21(22(36)33-25(38)32-20)35(13-15-12-16(30)9-10-18(15)29)23(19)34-11-7-8-17(14-34)31-26(39)41-28(4,5)6/h9-10,12,17H,7-8,11,13-14H2,1-6H3,(H,31,39)(H2,32,33,36,38)/t17-/m1/s1
InChIKeyJGPWVWDATAZIIU-QGZVFWFLSA-N
MW592.07 g/mol
LogP4.31
Rot. Bonds5

About tert-butyl 5-[(2-chloro-5-fluorophenyl)methyl]-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxylate

tert-butyl 5-[(2-chloro-5-fluorophenyl)methyl]-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxylate (PubChem CID 58103614) has the molecular formula C28H35ClFN5O6 and a molecular weight of 592.07 g/mol. Its IUPAC name is tert-butyl 5-[(2-chloro-5-fluorophenyl)methyl]-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(2-chloro-5-fluorophenyl)methyl]-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxylate
PubChem CID58103614
Molecular FormulaC28H35ClFN5O6
Molecular Weight592.07 g/mol
Exact Mass591.23
IUPAC Nametert-butyl 5-[(2-chloro-5-fluorophenyl)methyl]-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxylate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCN(c2c(C(=O)OC(C)(C)C)c3[nH]c(=O)[nH]c(=O)c3n2Cc2cc(F)ccc2Cl)C1
InChIInChI=1S/C28H35ClFN5O6/c1-27(2,3)40-24(37)19-20-21(22(36)33-25(38)32-20)35(13-15-12-16(30)9-10-18(15)29)23(19)34-11-7-8-17(14-34)31-26(39)41-28(4,5)6/h9-10,12,17H,7-8,11,13-14H2,1-6H3,(H,31,39)(H2,32,33,36,38)/t17-/m1/s1
InChIKeyJGPWVWDATAZIIU-QGZVFWFLSA-N
XLogP4.31
TPSA138.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.07
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(2-chloro-5-fluorophenyl)methyl]-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxylate?
The IUPAC name of tert-butyl 5-[(2-chloro-5-fluorophenyl)methyl]-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxylate (CID 58103614) is tert-butyl 5-[(2-chloro-5-fluorophenyl)methyl]-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxylate.
What is the SMILES notation for tert-butyl 5-[(2-chloro-5-fluorophenyl)methyl]-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxylate?
The canonical SMILES for tert-butyl 5-[(2-chloro-5-fluorophenyl)methyl]-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxylate is CC(C)(C)OC(=O)N[C@@H]1CCCN(c2c(C(=O)OC(C)(C)C)c3[nH]c(=O)[nH]c(=O)c3n2Cc2cc(F)ccc2Cl)C1.
What is the InChIKey of tert-butyl 5-[(2-chloro-5-fluorophenyl)methyl]-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxylate?
The InChIKey is JGPWVWDATAZIIU-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H35ClFN5O6/c1-27(2,3)40-24(37)19-20-21(22(36)33-25(38)32-20)35(13-15-12-16(30)9-10-18(15)29)23(19)34-11-7-8-17(14-34)31-26(39)41-28(4,5)6/h9-10,12,17H,7-8,11,13-14H2,1-6H3,(H,31,39)(H2,32,33,36,38)/t17-/m1/s1.
What are the key properties of tert-butyl 5-[(2-chloro-5-fluorophenyl)methyl]-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxylate?
tert-butyl 5-[(2-chloro-5-fluorophenyl)methyl]-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxylate has a molecular weight of 592.07 g/mol, XLogP of 4.31, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(2-chloro-5-fluorophenyl)methyl]-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 58103614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).