tert-butyl 3-[[4-[2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[(1R,2S)-2-(methoxycarbonylamino)cyclopentyl]ethyl]piperidin-1-yl]methyl]-3-methoxyazetidine-1-carboxylate

C33H51FN4O5 — CID 166842684

IUPACtert-butyl 3-[[4-[2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[(1R,2S)-2-(methoxycarbonylamino)cyclopentyl]ethyl]piperidin-1-yl]methyl]-3-methoxyazetidine-1-carboxylate
SMILESCOC(=O)N[C@H]1CCC[C@@H]1C(CN1CCC1)(c1cccc(F)c1)C1CCN(CC2(OC)CN(C(=O)OC(C)(C)C)C2)CC1
InChIInChI=1S/C33H51FN4O5/c1-31(2,3)43-30(40)38-21-32(22-38,42-5)20-37-17-13-24(14-18-37)33(23-36-15-8-16-36,25-9-6-10-26(34)19-25)27-11-7-12-28(27)35-29(39)41-4/h6,9-10,19,24,27-28H,7-8,11-18,20-23H2,1-5H3,(H,35,39)/t27-,28-,33?/m0/s1
InChIKeyXZSLFFWLZCBQEF-VXXSRDBJSA-N
MW602.79 g/mol
LogP4.64
Rot. Bonds9

About tert-butyl 3-[[4-[2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[(1R,2S)-2-(methoxycarbonylamino)cyclopentyl]ethyl]piperidin-1-yl]methyl]-3-methoxyazetidine-1-carboxylate

tert-butyl 3-[[4-[2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[(1R,2S)-2-(methoxycarbonylamino)cyclopentyl]ethyl]piperidin-1-yl]methyl]-3-methoxyazetidine-1-carboxylate (PubChem CID 166842684) has the molecular formula C33H51FN4O5 and a molecular weight of 602.79 g/mol. Its IUPAC name is tert-butyl 3-[[4-[2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[(1R,2S)-2-(methoxycarbonylamino)cyclopentyl]ethyl]piperidin-1-yl]methyl]-3-methoxyazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-[2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[(1R,2S)-2-(methoxycarbonylamino)cyclopentyl]ethyl]piperidin-1-yl]methyl]-3-methoxyazetidine-1-carboxylate
PubChem CID166842684
Molecular FormulaC33H51FN4O5
Molecular Weight602.79 g/mol
Exact Mass602.38
IUPAC Nametert-butyl 3-[[4-[2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[(1R,2S)-2-(methoxycarbonylamino)cyclopentyl]ethyl]piperidin-1-yl]methyl]-3-methoxyazetidine-1-carboxylate
SMILESCOC(=O)N[C@H]1CCC[C@@H]1C(CN1CCC1)(c1cccc(F)c1)C1CCN(CC2(OC)CN(C(=O)OC(C)(C)C)C2)CC1
InChIInChI=1S/C33H51FN4O5/c1-31(2,3)43-30(40)38-21-32(22-38,42-5)20-37-17-13-24(14-18-37)33(23-36-15-8-16-36,25-9-6-10-26(34)19-25)27-11-7-12-28(27)35-29(39)41-4/h6,9-10,19,24,27-28H,7-8,11-18,20-23H2,1-5H3,(H,35,39)/t27-,28-,33?/m0/s1
InChIKeyXZSLFFWLZCBQEF-VXXSRDBJSA-N
XLogP4.64
TPSA83.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.79
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[[4-[2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[(1R,2S)-2-(methoxycarbonylamino)cyclopentyl]ethyl]piperidin-1-yl]methyl]-3-methoxyazetidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-[2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[(1R,2S)-2-(methoxycarbonylamino)cyclopentyl]ethyl]piperidin-1-yl]methyl]-3-methoxyazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-[2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[(1R,2S)-2-(methoxycarbonylamino)cyclopentyl]ethyl]piperidin-1-yl]methyl]-3-methoxyazetidine-1-carboxylate (CID 166842684) is tert-butyl 3-[[4-[2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[(1R,2S)-2-(methoxycarbonylamino)cyclopentyl]ethyl]piperidin-1-yl]methyl]-3-methoxyazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-[2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[(1R,2S)-2-(methoxycarbonylamino)cyclopentyl]ethyl]piperidin-1-yl]methyl]-3-methoxyazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-[2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[(1R,2S)-2-(methoxycarbonylamino)cyclopentyl]ethyl]piperidin-1-yl]methyl]-3-methoxyazetidine-1-carboxylate is COC(=O)N[C@H]1CCC[C@@H]1C(CN1CCC1)(c1cccc(F)c1)C1CCN(CC2(OC)CN(C(=O)OC(C)(C)C)C2)CC1.
What is the InChIKey of tert-butyl 3-[[4-[2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[(1R,2S)-2-(methoxycarbonylamino)cyclopentyl]ethyl]piperidin-1-yl]methyl]-3-methoxyazetidine-1-carboxylate?
The InChIKey is XZSLFFWLZCBQEF-VXXSRDBJSA-N. The full InChI is InChI=1S/C33H51FN4O5/c1-31(2,3)43-30(40)38-21-32(22-38,42-5)20-37-17-13-24(14-18-37)33(23-36-15-8-16-36,25-9-6-10-26(34)19-25)27-11-7-12-28(27)35-29(39)41-4/h6,9-10,19,24,27-28H,7-8,11-18,20-23H2,1-5H3,(H,35,39)/t27-,28-,33?/m0/s1.
What are the key properties of tert-butyl 3-[[4-[2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[(1R,2S)-2-(methoxycarbonylamino)cyclopentyl]ethyl]piperidin-1-yl]methyl]-3-methoxyazetidine-1-carboxylate?
tert-butyl 3-[[4-[2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[(1R,2S)-2-(methoxycarbonylamino)cyclopentyl]ethyl]piperidin-1-yl]methyl]-3-methoxyazetidine-1-carboxylate has a molecular weight of 602.79 g/mol, XLogP of 4.64, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-[2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[(1R,2S)-2-(methoxycarbonylamino)cyclopentyl]ethyl]piperidin-1-yl]methyl]-3-methoxyazetidine-1-carboxylate is sourced from PubChem (CID 166842684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).