tert-butyl N-[6-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-methyl-5-(oxolan-3-yl)-2-pyridinyl]carbamate

C20H29F2N3O3 — CID 156651967

IUPACtert-butyl N-[6-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-methyl-5-(oxolan-3-yl)-2-pyridinyl]carbamate
SMILESCc1cc(NC(=O)OC(C)(C)C)nc(CN2CCC(F)(F)C2)c1C1CCOC1
InChIInChI=1S/C20H29F2N3O3/c1-13-9-16(24-18(26)28-19(2,3)4)23-15(17(13)14-5-8-27-11-14)10-25-7-6-20(21,22)12-25/h9,14H,5-8,10-12H2,1-4H3,(H,23,24,26)
InChIKeyOUVPVRPESYMUOC-UHFFFAOYSA-N
MW397.47 g/mol
LogP4.08
Rot. Bonds4

About tert-butyl N-[6-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-methyl-5-(oxolan-3-yl)-2-pyridinyl]carbamate

tert-butyl N-[6-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-methyl-5-(oxolan-3-yl)-2-pyridinyl]carbamate (PubChem CID 156651967) has the molecular formula C20H29F2N3O3 and a molecular weight of 397.47 g/mol. Its IUPAC name is tert-butyl N-[6-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-methyl-5-(oxolan-3-yl)-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-methyl-5-(oxolan-3-yl)-2-pyridinyl]carbamate
PubChem CID156651967
Molecular FormulaC20H29F2N3O3
Molecular Weight397.47 g/mol
Exact Mass397.22
IUPAC Nametert-butyl N-[6-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-methyl-5-(oxolan-3-yl)-2-pyridinyl]carbamate
SMILESCc1cc(NC(=O)OC(C)(C)C)nc(CN2CCC(F)(F)C2)c1C1CCOC1
InChIInChI=1S/C20H29F2N3O3/c1-13-9-16(24-18(26)28-19(2,3)4)23-15(17(13)14-5-8-27-11-14)10-25-7-6-20(21,22)12-25/h9,14H,5-8,10-12H2,1-4H3,(H,23,24,26)
InChIKeyOUVPVRPESYMUOC-UHFFFAOYSA-N
XLogP4.08
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-methyl-5-(oxolan-3-yl)-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[6-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-methyl-5-(oxolan-3-yl)-2-pyridinyl]carbamate (CID 156651967) is tert-butyl N-[6-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-methyl-5-(oxolan-3-yl)-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-methyl-5-(oxolan-3-yl)-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-methyl-5-(oxolan-3-yl)-2-pyridinyl]carbamate is Cc1cc(NC(=O)OC(C)(C)C)nc(CN2CCC(F)(F)C2)c1C1CCOC1.
What is the InChIKey of tert-butyl N-[6-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-methyl-5-(oxolan-3-yl)-2-pyridinyl]carbamate?
The InChIKey is OUVPVRPESYMUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F2N3O3/c1-13-9-16(24-18(26)28-19(2,3)4)23-15(17(13)14-5-8-27-11-14)10-25-7-6-20(21,22)12-25/h9,14H,5-8,10-12H2,1-4H3,(H,23,24,26).
What are the key properties of tert-butyl N-[6-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-methyl-5-(oxolan-3-yl)-2-pyridinyl]carbamate?
tert-butyl N-[6-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-methyl-5-(oxolan-3-yl)-2-pyridinyl]carbamate has a molecular weight of 397.47 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-methyl-5-(oxolan-3-yl)-2-pyridinyl]carbamate is sourced from PubChem (CID 156651967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).