tert-butyl (1R,2R,4R)-2-[[(1S,2R)-1-ethoxycarbonyl-2-iodocyclopropyl]carbamoyl]-4-(2-methoxy-6-phenylpyrimidin-4-yl)oxycyclopentane-1-carboxylate

C28H34IN3O7 — CID 89069378

IUPACtert-butyl (1R,2R,4R)-2-[[(1S,2R)-1-ethoxycarbonyl-2-iodocyclopropyl]carbamoyl]-4-(2-methoxy-6-phenylpyrimidin-4-yl)oxycyclopentane-1-carboxylate
SMILESCCOC(=O)[C@@]1(NC(=O)[C@@H]2C[C@@H](Oc3cc(-c4ccccc4)nc(OC)n3)C[C@H]2C(=O)OC(C)(C)C)C[C@H]1I
InChIInChI=1S/C28H34IN3O7/c1-6-37-25(35)28(15-21(28)29)32-23(33)18-12-17(13-19(18)24(34)39-27(2,3)4)38-22-14-20(30-26(31-22)36-5)16-10-8-7-9-11-16/h7-11,14,17-19,21H,6,12-13,15H2,1-5H3,(H,32,33)/t17-,18-,19-,21-,28-/m1/s1
InChIKeyVECKYAHEUAONAZ-FCDKGPSBSA-N
MW651.50 g/mol
LogP3.89
Rot. Bonds9

About tert-butyl (1R,2R,4R)-2-[[(1S,2R)-1-ethoxycarbonyl-2-iodocyclopropyl]carbamoyl]-4-(2-methoxy-6-phenylpyrimidin-4-yl)oxycyclopentane-1-carboxylate

tert-butyl (1R,2R,4R)-2-[[(1S,2R)-1-ethoxycarbonyl-2-iodocyclopropyl]carbamoyl]-4-(2-methoxy-6-phenylpyrimidin-4-yl)oxycyclopentane-1-carboxylate (PubChem CID 89069378) has the molecular formula C28H34IN3O7 and a molecular weight of 651.50 g/mol. Its IUPAC name is tert-butyl (1R,2R,4R)-2-[[(1S,2R)-1-ethoxycarbonyl-2-iodocyclopropyl]carbamoyl]-4-(2-methoxy-6-phenylpyrimidin-4-yl)oxycyclopentane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,2R,4R)-2-[[(1S,2R)-1-ethoxycarbonyl-2-iodocyclopropyl]carbamoyl]-4-(2-methoxy-6-phenylpyrimidin-4-yl)oxycyclopentane-1-carboxylate
PubChem CID89069378
Molecular FormulaC28H34IN3O7
Molecular Weight651.50 g/mol
Exact Mass651.14
IUPAC Nametert-butyl (1R,2R,4R)-2-[[(1S,2R)-1-ethoxycarbonyl-2-iodocyclopropyl]carbamoyl]-4-(2-methoxy-6-phenylpyrimidin-4-yl)oxycyclopentane-1-carboxylate
SMILESCCOC(=O)[C@@]1(NC(=O)[C@@H]2C[C@@H](Oc3cc(-c4ccccc4)nc(OC)n3)C[C@H]2C(=O)OC(C)(C)C)C[C@H]1I
InChIInChI=1S/C28H34IN3O7/c1-6-37-25(35)28(15-21(28)29)32-23(33)18-12-17(13-19(18)24(34)39-27(2,3)4)38-22-14-20(30-26(31-22)36-5)16-10-8-7-9-11-16/h7-11,14,17-19,21H,6,12-13,15H2,1-5H3,(H,32,33)/t17-,18-,19-,21-,28-/m1/s1
InChIKeyVECKYAHEUAONAZ-FCDKGPSBSA-N
XLogP3.89
TPSA125.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.50
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2R,4R)-2-[[(1S,2R)-1-ethoxycarbonyl-2-iodocyclopropyl]carbamoyl]-4-(2-methoxy-6-phenylpyrimidin-4-yl)oxycyclopentane-1-carboxylate?
The IUPAC name of tert-butyl (1R,2R,4R)-2-[[(1S,2R)-1-ethoxycarbonyl-2-iodocyclopropyl]carbamoyl]-4-(2-methoxy-6-phenylpyrimidin-4-yl)oxycyclopentane-1-carboxylate (CID 89069378) is tert-butyl (1R,2R,4R)-2-[[(1S,2R)-1-ethoxycarbonyl-2-iodocyclopropyl]carbamoyl]-4-(2-methoxy-6-phenylpyrimidin-4-yl)oxycyclopentane-1-carboxylate.
What is the SMILES notation for tert-butyl (1R,2R,4R)-2-[[(1S,2R)-1-ethoxycarbonyl-2-iodocyclopropyl]carbamoyl]-4-(2-methoxy-6-phenylpyrimidin-4-yl)oxycyclopentane-1-carboxylate?
The canonical SMILES for tert-butyl (1R,2R,4R)-2-[[(1S,2R)-1-ethoxycarbonyl-2-iodocyclopropyl]carbamoyl]-4-(2-methoxy-6-phenylpyrimidin-4-yl)oxycyclopentane-1-carboxylate is CCOC(=O)[C@@]1(NC(=O)[C@@H]2C[C@@H](Oc3cc(-c4ccccc4)nc(OC)n3)C[C@H]2C(=O)OC(C)(C)C)C[C@H]1I.
What is the InChIKey of tert-butyl (1R,2R,4R)-2-[[(1S,2R)-1-ethoxycarbonyl-2-iodocyclopropyl]carbamoyl]-4-(2-methoxy-6-phenylpyrimidin-4-yl)oxycyclopentane-1-carboxylate?
The InChIKey is VECKYAHEUAONAZ-FCDKGPSBSA-N. The full InChI is InChI=1S/C28H34IN3O7/c1-6-37-25(35)28(15-21(28)29)32-23(33)18-12-17(13-19(18)24(34)39-27(2,3)4)38-22-14-20(30-26(31-22)36-5)16-10-8-7-9-11-16/h7-11,14,17-19,21H,6,12-13,15H2,1-5H3,(H,32,33)/t17-,18-,19-,21-,28-/m1/s1.
What are the key properties of tert-butyl (1R,2R,4R)-2-[[(1S,2R)-1-ethoxycarbonyl-2-iodocyclopropyl]carbamoyl]-4-(2-methoxy-6-phenylpyrimidin-4-yl)oxycyclopentane-1-carboxylate?
tert-butyl (1R,2R,4R)-2-[[(1S,2R)-1-ethoxycarbonyl-2-iodocyclopropyl]carbamoyl]-4-(2-methoxy-6-phenylpyrimidin-4-yl)oxycyclopentane-1-carboxylate has a molecular weight of 651.50 g/mol, XLogP of 3.89, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,2R,4R)-2-[[(1S,2R)-1-ethoxycarbonyl-2-iodocyclopropyl]carbamoyl]-4-(2-methoxy-6-phenylpyrimidin-4-yl)oxycyclopentane-1-carboxylate is sourced from PubChem (CID 89069378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).