tert-butyl N-[4-[2-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]carbamate

C23H32N4O3 — CID 167848474

IUPACtert-butyl N-[4-[2-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]carbamate
SMILESCn1cc(C2CN(C(=O)Cc3ccc(NC(=O)OC(C)(C)C)cc3)CC2(C)C)cn1
InChIInChI=1S/C23H32N4O3/c1-22(2,3)30-21(29)25-18-9-7-16(8-10-18)11-20(28)27-14-19(23(4,5)15-27)17-12-24-26(6)13-17/h7-10,12-13,19H,11,14-15H2,1-6H3,(H,25,29)
InChIKeyQVAHUUJPPVKOME-UHFFFAOYSA-N
MW412.53 g/mol
LogP3.96
Rot. Bonds4

About tert-butyl N-[4-[2-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]carbamate

tert-butyl N-[4-[2-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]carbamate (PubChem CID 167848474) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is tert-butyl N-[4-[2-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]carbamate
PubChem CID167848474
Molecular FormulaC23H32N4O3
Molecular Weight412.53 g/mol
Exact Mass412.25
IUPAC Nametert-butyl N-[4-[2-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]carbamate
SMILESCn1cc(C2CN(C(=O)Cc3ccc(NC(=O)OC(C)(C)C)cc3)CC2(C)C)cn1
InChIInChI=1S/C23H32N4O3/c1-22(2,3)30-21(29)25-18-9-7-16(8-10-18)11-20(28)27-14-19(23(4,5)15-27)17-12-24-26(6)13-17/h7-10,12-13,19H,11,14-15H2,1-6H3,(H,25,29)
InChIKeyQVAHUUJPPVKOME-UHFFFAOYSA-N
XLogP3.96
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[4-[2-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[3-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]-2-fluorophenyl]carbamate
CID 167973544
tert-butyl N-[4-[2-[3-(morpholine-4-carbonyl)piperidin-1-yl]-2-oxoethyl]phenyl]carbamate
CID 42884587
4-bromo-N-[2-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl]benzamide
CID 167898886
tert-butyl N-[4-[2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]-2-oxoethyl]phenyl]carbamate
CID 46558468
cyclopropylmethyl 3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxylate
CID 167879364
tert-butyl 2-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]-4-fluoro-2,3-dihydroindole-1-carboxylate
CID 167799155
2-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-1-yl]methyl]phenyl]acetic acid
CID 121207712
tert-butyl N-[4-[2-[(4-hydroxyphenyl)methylamino]-2-oxoethyl]phenyl]carbamate
CID 78847906
[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone
CID 167838500
tert-butyl N-[4-[2-[3-(2-hydroxyethyl)-4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]phenyl]carbamate
CID 18914176
tert-butyl N-[4-[2-(methoxyamino)-2-oxoethyl]phenyl]carbamate
CID 33104899
N-[3-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 166407340

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]carbamate (CID 167848474) is tert-butyl N-[4-[2-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]carbamate is Cn1cc(C2CN(C(=O)Cc3ccc(NC(=O)OC(C)(C)C)cc3)CC2(C)C)cn1.
What is the InChIKey of tert-butyl N-[4-[2-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]carbamate?
The InChIKey is QVAHUUJPPVKOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3/c1-22(2,3)30-21(29)25-18-9-7-16(8-10-18)11-20(28)27-14-19(23(4,5)15-27)17-12-24-26(6)13-17/h7-10,12-13,19H,11,14-15H2,1-6H3,(H,25,29).
What are the key properties of tert-butyl N-[4-[2-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]carbamate?
tert-butyl N-[4-[2-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]carbamate has a molecular weight of 412.53 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]carbamate is sourced from PubChem (CID 167848474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).