tert-butyl N-[(3R)-1-[4-carbamoyl-6-(dimethoxymethyl)-3-fluoro-2-pyridinyl]pyrrolidin-3-yl]carbamate

C18H27FN4O5 — CID 140784296

IUPACtert-butyl N-[(3R)-1-[4-carbamoyl-6-(dimethoxymethyl)-3-fluoro-2-pyridinyl]pyrrolidin-3-yl]carbamate
SMILESCOC(OC)c1cc(C(N)=O)c(F)c(N2CC[C@@H](NC(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C18H27FN4O5/c1-18(2,3)28-17(25)21-10-6-7-23(9-10)15-13(19)11(14(20)24)8-12(22-15)16(26-4)27-5/h8,10,16H,6-7,9H2,1-5H3,(H2,20,24)(H,21,25)/t10-/m1/s1
InChIKeyMSFQCUOLRVVJNE-SNVBAGLBSA-N
MW398.44 g/mol
LogP1.71
Rot. Bonds6

About tert-butyl N-[(3R)-1-[4-carbamoyl-6-(dimethoxymethyl)-3-fluoro-2-pyridinyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[4-carbamoyl-6-(dimethoxymethyl)-3-fluoro-2-pyridinyl]pyrrolidin-3-yl]carbamate (PubChem CID 140784296) has the molecular formula C18H27FN4O5 and a molecular weight of 398.44 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[4-carbamoyl-6-(dimethoxymethyl)-3-fluoro-2-pyridinyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[4-carbamoyl-6-(dimethoxymethyl)-3-fluoro-2-pyridinyl]pyrrolidin-3-yl]carbamate
PubChem CID140784296
Molecular FormulaC18H27FN4O5
Molecular Weight398.44 g/mol
Exact Mass398.20
IUPAC Nametert-butyl N-[(3R)-1-[4-carbamoyl-6-(dimethoxymethyl)-3-fluoro-2-pyridinyl]pyrrolidin-3-yl]carbamate
SMILESCOC(OC)c1cc(C(N)=O)c(F)c(N2CC[C@@H](NC(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C18H27FN4O5/c1-18(2,3)28-17(25)21-10-6-7-23(9-10)15-13(19)11(14(20)24)8-12(22-15)16(26-4)27-5/h8,10,16H,6-7,9H2,1-5H3,(H2,20,24)(H,21,25)/t10-/m1/s1
InChIKeyMSFQCUOLRVVJNE-SNVBAGLBSA-N
XLogP1.71
TPSA116.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-(3-methylquinoxalin-2-yl)pyrrolidin-3-yl]carbamate
CID 133293160
tert-butyl N-[(3R)-1-(3-methoxypyrazin-2-yl)pyrrolidin-3-yl]carbamate
CID 125461656
tert-butyl N-[(3R)-1-(6-fluoropyridazin-3-yl)pyrrolidin-3-yl]carbamate
CID 129161455
tert-butyl N-[1-(4-amino-1-methylpyrazol-3-yl)pyrrolidin-3-yl]carbamate
CID 122613808
tert-butyl N-[(3R)-1-(3-methoxyquinoxalin-2-yl)pyrrolidin-3-yl]carbamate
CID 71648476
tert-butyl N-[1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]carbamate
CID 71632079
tert-butyl N-[(3S)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]carbamate
CID 171108310
tert-butyl N-[1-(4-cyano-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 140784290
tert-butyl N-[(3R)-1-[5-(dimethoxymethyl)-1H-pyrazol-3-yl]piperidin-3-yl]carbamate
CID 58853857
tert-butyl N-[(3S)-1-[6-carbamoyl-8-[(2,4-dimethoxyphenyl)methyl]-3-fluoro-5-oxo-1,8-naphthyridin-2-yl]pyrrolidin-3-yl]carbamate
CID 67275409
tert-butyl N-[1-(6-propan-2-ylpyrimidin-4-yl)pyrrolidin-3-yl]carbamate
CID 126849473
tert-butyl N-[1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrrolidin-3-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[4-carbamoyl-6-(dimethoxymethyl)-3-fluoro-2-pyridinyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[4-carbamoyl-6-(dimethoxymethyl)-3-fluoro-2-pyridinyl]pyrrolidin-3-yl]carbamate (CID 140784296) is tert-butyl N-[(3R)-1-[4-carbamoyl-6-(dimethoxymethyl)-3-fluoro-2-pyridinyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[4-carbamoyl-6-(dimethoxymethyl)-3-fluoro-2-pyridinyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[4-carbamoyl-6-(dimethoxymethyl)-3-fluoro-2-pyridinyl]pyrrolidin-3-yl]carbamate is COC(OC)c1cc(C(N)=O)c(F)c(N2CC[C@@H](NC(=O)OC(C)(C)C)C2)n1.
What is the InChIKey of tert-butyl N-[(3R)-1-[4-carbamoyl-6-(dimethoxymethyl)-3-fluoro-2-pyridinyl]pyrrolidin-3-yl]carbamate?
The InChIKey is MSFQCUOLRVVJNE-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H27FN4O5/c1-18(2,3)28-17(25)21-10-6-7-23(9-10)15-13(19)11(14(20)24)8-12(22-15)16(26-4)27-5/h8,10,16H,6-7,9H2,1-5H3,(H2,20,24)(H,21,25)/t10-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[4-carbamoyl-6-(dimethoxymethyl)-3-fluoro-2-pyridinyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-[4-carbamoyl-6-(dimethoxymethyl)-3-fluoro-2-pyridinyl]pyrrolidin-3-yl]carbamate has a molecular weight of 398.44 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[4-carbamoyl-6-(dimethoxymethyl)-3-fluoro-2-pyridinyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 140784296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).