tert-butyl N-[3-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]-2-fluorophenyl]carbamate

C22H29FN4O3 — CID 167973544

IUPACtert-butyl N-[3-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]-2-fluorophenyl]carbamate
SMILESCn1cc(C2CN(C(=O)c3cccc(NC(=O)OC(C)(C)C)c3F)CC2(C)C)cn1
InChIInChI=1S/C22H29FN4O3/c1-21(2,3)30-20(29)25-17-9-7-8-15(18(17)23)19(28)27-12-16(22(4,5)13-27)14-10-24-26(6)11-14/h7-11,16H,12-13H2,1-6H3,(H,25,29)
InChIKeyUBKURTVCADCGDG-UHFFFAOYSA-N
MW416.50 g/mol
LogP4.17
Rot. Bonds3

About tert-butyl N-[3-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]-2-fluorophenyl]carbamate

tert-butyl N-[3-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]-2-fluorophenyl]carbamate (PubChem CID 167973544) has the molecular formula C22H29FN4O3 and a molecular weight of 416.50 g/mol. Its IUPAC name is tert-butyl N-[3-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]-2-fluorophenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]-2-fluorophenyl]carbamate
PubChem CID167973544
Molecular FormulaC22H29FN4O3
Molecular Weight416.50 g/mol
Exact Mass416.22
IUPAC Nametert-butyl N-[3-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]-2-fluorophenyl]carbamate
SMILESCn1cc(C2CN(C(=O)c3cccc(NC(=O)OC(C)(C)C)c3F)CC2(C)C)cn1
InChIInChI=1S/C22H29FN4O3/c1-21(2,3)30-20(29)25-17-9-7-8-15(18(17)23)19(28)27-12-16(22(4,5)13-27)14-10-24-26(6)11-14/h7-11,16H,12-13H2,1-6H3,(H,25,29)
InChIKeyUBKURTVCADCGDG-UHFFFAOYSA-N
XLogP4.17
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[4-[2-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]carbamate
CID 167848474
tert-butyl 2-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]-4-fluoro-2,3-dihydroindole-1-carboxylate
CID 167799155
N-[3-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 166407340
[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone
CID 167838500
(6-chloro-4-methyl-2-pyridinyl)-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone
CID 138039211
[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-(4,6-dimethyl-2-pyridinyl)methanone
CID 154802217
cyclopropylmethyl 3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxylate
CID 167879364
3,4-dihydro-1H-isochromen-6-yl-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone
CID 167902135
1-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-2-pyrazol-1-ylethanone
CID 138005162
N-[(3S,4R)-1-(2,3-difluorobenzoyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-3-methyloxolane-3-carboxamide
CID 167821835
tert-butyl N-[2-fluoro-5-[(1-methylpyrazole-4-carbonyl)amino]phenyl]carbamate
CID 51090415
tert-butyl N-(2-fluoro-3-methoxyphenyl)carbamate;molecular hydrogen
CID 158506120

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]-2-fluorophenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]-2-fluorophenyl]carbamate (CID 167973544) is tert-butyl N-[3-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]-2-fluorophenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]-2-fluorophenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]-2-fluorophenyl]carbamate is Cn1cc(C2CN(C(=O)c3cccc(NC(=O)OC(C)(C)C)c3F)CC2(C)C)cn1.
What is the InChIKey of tert-butyl N-[3-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]-2-fluorophenyl]carbamate?
The InChIKey is UBKURTVCADCGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O3/c1-21(2,3)30-20(29)25-17-9-7-8-15(18(17)23)19(28)27-12-16(22(4,5)13-27)14-10-24-26(6)11-14/h7-11,16H,12-13H2,1-6H3,(H,25,29).
What are the key properties of tert-butyl N-[3-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]-2-fluorophenyl]carbamate?
tert-butyl N-[3-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]-2-fluorophenyl]carbamate has a molecular weight of 416.50 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]-2-fluorophenyl]carbamate is sourced from PubChem (CID 167973544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).