tert-butyl N-[(3S)-1-[5-carbamoyl-6-(4-phenoxyphenoxy)-2-pyridinyl]pyrrolidin-3-yl]carbamate

C27H30N4O5 — CID 118043280

IUPACtert-butyl N-[(3S)-1-[5-carbamoyl-6-(4-phenoxyphenoxy)-2-pyridinyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(c2ccc(C(N)=O)c(Oc3ccc(Oc4ccccc4)cc3)n2)C1
InChIInChI=1S/C27H30N4O5/c1-27(2,3)36-26(33)29-18-15-16-31(17-18)23-14-13-22(24(28)32)25(30-23)35-21-11-9-20(10-12-21)34-19-7-5-4-6-8-19/h4-14,18H,15-17H2,1-3H3,(H2,28,32)(H,29,33)/t18-/m0/s1
InChIKeyXFIALHHFRUBOEE-SFHVURJKSA-N
MW490.56 g/mol
LogP4.87
Rot. Bonds7

About tert-butyl N-[(3S)-1-[5-carbamoyl-6-(4-phenoxyphenoxy)-2-pyridinyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3S)-1-[5-carbamoyl-6-(4-phenoxyphenoxy)-2-pyridinyl]pyrrolidin-3-yl]carbamate (PubChem CID 118043280) has the molecular formula C27H30N4O5 and a molecular weight of 490.56 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[5-carbamoyl-6-(4-phenoxyphenoxy)-2-pyridinyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-[5-carbamoyl-6-(4-phenoxyphenoxy)-2-pyridinyl]pyrrolidin-3-yl]carbamate
PubChem CID118043280
Molecular FormulaC27H30N4O5
Molecular Weight490.56 g/mol
Exact Mass490.22
IUPAC Nametert-butyl N-[(3S)-1-[5-carbamoyl-6-(4-phenoxyphenoxy)-2-pyridinyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(c2ccc(C(N)=O)c(Oc3ccc(Oc4ccccc4)cc3)n2)C1
InChIInChI=1S/C27H30N4O5/c1-27(2,3)36-26(33)29-18-15-16-31(17-18)23-14-13-22(24(28)32)25(30-23)35-21-11-9-20(10-12-21)34-19-7-5-4-6-8-19/h4-14,18H,15-17H2,1-3H3,(H2,28,32)(H,29,33)/t18-/m0/s1
InChIKeyXFIALHHFRUBOEE-SFHVURJKSA-N
XLogP4.87
TPSA116.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(3S)-1-[5-carbamoyl-6-(4-phenoxyphenoxy)-2-pyridinyl]pyrrolidin-3-yl]carbamate with MolForge

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Related Compounds

6-[3-(3-methylbut-2-enoyl)pyrrolidin-1-yl]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide
CID 118043181
tert-butyl N-[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]carbamate
CID 118542685
tert-butyl N-[(3R)-1-(6-fluoropyridazin-3-yl)pyrrolidin-3-yl]carbamate
CID 129161455
tert-butyl N-[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]carbamate;molecular hydrogen
CID 145321014
tert-butyl N-[(3S)-1-(5-methyl-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 71634683
tert-butyl N-[(3R)-1-(5-methyl-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 71634685
tert-butyl N-[(3R)-1-(3-methoxyquinoxalin-2-yl)pyrrolidin-3-yl]carbamate
CID 71648476
tert-butyl N-[1-(1H-benzimidazol-2-yl)pyrrolidin-3-yl]carbamate
CID 71632096
tert-butyl N-(1-quinolin-2-ylazetidin-3-yl)carbamate
CID 58547859
tert-butyl N-[(3S)-1-(5-chloro-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 133400783
tert-butyl N-[1-(3-methylquinoxalin-2-yl)pyrrolidin-3-yl]carbamate
CID 133293160
tert-butyl N-[(3S)-1-pyridin-3-ylpyrrolidin-3-yl]carbamate
CID 131747678

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[5-carbamoyl-6-(4-phenoxyphenoxy)-2-pyridinyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-[5-carbamoyl-6-(4-phenoxyphenoxy)-2-pyridinyl]pyrrolidin-3-yl]carbamate (CID 118043280) is tert-butyl N-[(3S)-1-[5-carbamoyl-6-(4-phenoxyphenoxy)-2-pyridinyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-[5-carbamoyl-6-(4-phenoxyphenoxy)-2-pyridinyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-[5-carbamoyl-6-(4-phenoxyphenoxy)-2-pyridinyl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCN(c2ccc(C(N)=O)c(Oc3ccc(Oc4ccccc4)cc3)n2)C1.
What is the InChIKey of tert-butyl N-[(3S)-1-[5-carbamoyl-6-(4-phenoxyphenoxy)-2-pyridinyl]pyrrolidin-3-yl]carbamate?
The InChIKey is XFIALHHFRUBOEE-SFHVURJKSA-N. The full InChI is InChI=1S/C27H30N4O5/c1-27(2,3)36-26(33)29-18-15-16-31(17-18)23-14-13-22(24(28)32)25(30-23)35-21-11-9-20(10-12-21)34-19-7-5-4-6-8-19/h4-14,18H,15-17H2,1-3H3,(H2,28,32)(H,29,33)/t18-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-[5-carbamoyl-6-(4-phenoxyphenoxy)-2-pyridinyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-[5-carbamoyl-6-(4-phenoxyphenoxy)-2-pyridinyl]pyrrolidin-3-yl]carbamate has a molecular weight of 490.56 g/mol, XLogP of 4.87, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-[5-carbamoyl-6-(4-phenoxyphenoxy)-2-pyridinyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 118043280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).