tert-butyl N-[[4-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylcarbamoyl]furan-2-yl]methyl]carbamate

C22H27F2N3O4 — CID 99788541

IUPACtert-butyl N-[[4-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylcarbamoyl]furan-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc(C(=O)NC[C@H]2CCN(c3ccc(F)c(F)c3)C2)co1
InChIInChI=1S/C22H27F2N3O4/c1-22(2,3)31-21(29)26-11-17-8-15(13-30-17)20(28)25-10-14-6-7-27(12-14)16-4-5-18(23)19(24)9-16/h4-5,8-9,13-14H,6-7,10-12H2,1-3H3,(H,25,28)(H,26,29)/t14-/m1/s1
InChIKeyBTYIJPQQFRPUBJ-CQSZACIVSA-N
MW435.47 g/mol
LogP3.84
Rot. Bonds6

About tert-butyl N-[[4-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylcarbamoyl]furan-2-yl]methyl]carbamate

tert-butyl N-[[4-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylcarbamoyl]furan-2-yl]methyl]carbamate (PubChem CID 99788541) has the molecular formula C22H27F2N3O4 and a molecular weight of 435.47 g/mol. Its IUPAC name is tert-butyl N-[[4-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylcarbamoyl]furan-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylcarbamoyl]furan-2-yl]methyl]carbamate
PubChem CID99788541
Molecular FormulaC22H27F2N3O4
Molecular Weight435.47 g/mol
Exact Mass435.20
IUPAC Nametert-butyl N-[[4-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylcarbamoyl]furan-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc(C(=O)NC[C@H]2CCN(c3ccc(F)c(F)c3)C2)co1
InChIInChI=1S/C22H27F2N3O4/c1-22(2,3)31-21(29)26-11-17-8-15(13-30-17)20(28)25-10-14-6-7-27(12-14)16-4-5-18(23)19(24)9-16/h4-5,8-9,13-14H,6-7,10-12H2,1-3H3,(H,25,28)(H,26,29)/t14-/m1/s1
InChIKeyBTYIJPQQFRPUBJ-CQSZACIVSA-N
XLogP3.84
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylcarbamoyl]furan-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylcarbamoyl]furan-2-yl]methyl]carbamate (CID 99788541) is tert-butyl N-[[4-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylcarbamoyl]furan-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylcarbamoyl]furan-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylcarbamoyl]furan-2-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cc(C(=O)NC[C@H]2CCN(c3ccc(F)c(F)c3)C2)co1.
What is the InChIKey of tert-butyl N-[[4-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylcarbamoyl]furan-2-yl]methyl]carbamate?
The InChIKey is BTYIJPQQFRPUBJ-CQSZACIVSA-N. The full InChI is InChI=1S/C22H27F2N3O4/c1-22(2,3)31-21(29)26-11-17-8-15(13-30-17)20(28)25-10-14-6-7-27(12-14)16-4-5-18(23)19(24)9-16/h4-5,8-9,13-14H,6-7,10-12H2,1-3H3,(H,25,28)(H,26,29)/t14-/m1/s1.
What are the key properties of tert-butyl N-[[4-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylcarbamoyl]furan-2-yl]methyl]carbamate?
tert-butyl N-[[4-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylcarbamoyl]furan-2-yl]methyl]carbamate has a molecular weight of 435.47 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylcarbamoyl]furan-2-yl]methyl]carbamate is sourced from PubChem (CID 99788541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).