tert-butyl [(3S,4S,5R)-5-[(4-methoxyphenyl)methyl]-4-(1H-pyrazol-5-ylmethylcarbamoyloxy)pyrrolidin-3-yl] carbonate

C22H30N4O6 — CID 176952687

IUPACtert-butyl [(3S,4S,5R)-5-[(4-methoxyphenyl)methyl]-4-(1H-pyrazol-5-ylmethylcarbamoyloxy)pyrrolidin-3-yl] carbonate
SMILESCOc1ccc(C[C@H]2NC[C@H](OC(=O)OC(C)(C)C)[C@H]2OC(=O)NCc2ccn[nH]2)cc1
InChIInChI=1S/C22H30N4O6/c1-22(2,3)32-21(28)30-18-13-23-17(11-14-5-7-16(29-4)8-6-14)19(18)31-20(27)24-12-15-9-10-25-26-15/h5-10,17-19,23H,11-13H2,1-4H3,(H,24,27)(H,25,26)/t17-,18+,19+/m1/s1
InChIKeyRNJSVQJFEAIWET-QYZOEREBSA-N
MW446.50 g/mol
LogP2.55
Rot. Bonds7

About tert-butyl [(3S,4S,5R)-5-[(4-methoxyphenyl)methyl]-4-(1H-pyrazol-5-ylmethylcarbamoyloxy)pyrrolidin-3-yl] carbonate

tert-butyl [(3S,4S,5R)-5-[(4-methoxyphenyl)methyl]-4-(1H-pyrazol-5-ylmethylcarbamoyloxy)pyrrolidin-3-yl] carbonate (PubChem CID 176952687) has the molecular formula C22H30N4O6 and a molecular weight of 446.50 g/mol. Its IUPAC name is tert-butyl [(3S,4S,5R)-5-[(4-methoxyphenyl)methyl]-4-(1H-pyrazol-5-ylmethylcarbamoyloxy)pyrrolidin-3-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [(3S,4S,5R)-5-[(4-methoxyphenyl)methyl]-4-(1H-pyrazol-5-ylmethylcarbamoyloxy)pyrrolidin-3-yl] carbonate
PubChem CID176952687
Molecular FormulaC22H30N4O6
Molecular Weight446.50 g/mol
Exact Mass446.22
IUPAC Nametert-butyl [(3S,4S,5R)-5-[(4-methoxyphenyl)methyl]-4-(1H-pyrazol-5-ylmethylcarbamoyloxy)pyrrolidin-3-yl] carbonate
SMILESCOc1ccc(C[C@H]2NC[C@H](OC(=O)OC(C)(C)C)[C@H]2OC(=O)NCc2ccn[nH]2)cc1
InChIInChI=1S/C22H30N4O6/c1-22(2,3)32-21(28)30-18-13-23-17(11-14-5-7-16(29-4)8-6-14)19(18)31-20(27)24-12-15-9-10-25-26-15/h5-10,17-19,23H,11-13H2,1-4H3,(H,24,27)(H,25,26)/t17-,18+,19+/m1/s1
InChIKeyRNJSVQJFEAIWET-QYZOEREBSA-N
XLogP2.55
TPSA123.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl [(3S,4S,5R)-5-[(4-methoxyphenyl)methyl]-4-[2-(1H-pyrazol-5-ylamino)ethylcarbamoyloxy]pyrrolidin-3-yl] carbonate
CID 176952172
tert-butyl [(3S,4S,5R)-4-(3-hydroxypropylcarbamoyloxy)-5-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] carbonate
CID 176952596
[(3S,4S,5R)-4-[(6-aminopyridazin-3-yl)methylcarbamoyloxy]-5-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] tert-butyl carbonate
CID 176952226
[(3S,4S)-4-[[2-(azetidin-1-yl)-4-pyridinyl]methylcarbamoyloxy]-5-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] tert-butyl carbonate
CID 176952749
tert-butyl [(3S,4S,5R)-5-[(4-methoxyphenyl)methyl]-4-[[(3R)-1-methylpyrrolidin-3-yl]methylcarbamoyloxy]pyrrolidin-3-yl] carbonate
CID 176952974
tert-butyl [(3S,4S,5R)-4-[[1-(difluoromethyl)pyrazol-4-yl]methylcarbamoyloxy]-5-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidin-3-yl] carbonate
CID 176952140
tert-butyl [(3S,4S,5R)-5-[[4-(difluoromethoxy)phenyl]methyl]-4-hydroxypyrrolidin-3-yl] carbonate
CID 176953045
tert-butyl [(3S,4S,5R)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl] carbonate
CID 176952989
[(2R,3S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[(3,4-difluorophenyl)methyl]carbamate
CID 176952768
[(2R,3S,4S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[[(3S,4R)-4-hydroxypyrrolidin-3-yl]methyl]carbamate
CID 177120641
tert-butyl [(3S,4S,5R)-5-[[4-(difluoromethoxy)phenyl]methyl]-4-(4-nitrophenoxy)carbonyloxypyrrolidin-3-yl] carbonate
CID 176952462
tert-butyl (2R,3S,4S)-3-[2-(1H-imidazol-2-ylamino)ethylcarbamoyloxy]-2-[(4-methoxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate
CID 177120650

Frequently Asked Questions

What is the IUPAC name of tert-butyl [(3S,4S,5R)-5-[(4-methoxyphenyl)methyl]-4-(1H-pyrazol-5-ylmethylcarbamoyloxy)pyrrolidin-3-yl] carbonate?
The IUPAC name of tert-butyl [(3S,4S,5R)-5-[(4-methoxyphenyl)methyl]-4-(1H-pyrazol-5-ylmethylcarbamoyloxy)pyrrolidin-3-yl] carbonate (CID 176952687) is tert-butyl [(3S,4S,5R)-5-[(4-methoxyphenyl)methyl]-4-(1H-pyrazol-5-ylmethylcarbamoyloxy)pyrrolidin-3-yl] carbonate.
What is the SMILES notation for tert-butyl [(3S,4S,5R)-5-[(4-methoxyphenyl)methyl]-4-(1H-pyrazol-5-ylmethylcarbamoyloxy)pyrrolidin-3-yl] carbonate?
The canonical SMILES for tert-butyl [(3S,4S,5R)-5-[(4-methoxyphenyl)methyl]-4-(1H-pyrazol-5-ylmethylcarbamoyloxy)pyrrolidin-3-yl] carbonate is COc1ccc(C[C@H]2NC[C@H](OC(=O)OC(C)(C)C)[C@H]2OC(=O)NCc2ccn[nH]2)cc1.
What is the InChIKey of tert-butyl [(3S,4S,5R)-5-[(4-methoxyphenyl)methyl]-4-(1H-pyrazol-5-ylmethylcarbamoyloxy)pyrrolidin-3-yl] carbonate?
The InChIKey is RNJSVQJFEAIWET-QYZOEREBSA-N. The full InChI is InChI=1S/C22H30N4O6/c1-22(2,3)32-21(28)30-18-13-23-17(11-14-5-7-16(29-4)8-6-14)19(18)31-20(27)24-12-15-9-10-25-26-15/h5-10,17-19,23H,11-13H2,1-4H3,(H,24,27)(H,25,26)/t17-,18+,19+/m1/s1.
What are the key properties of tert-butyl [(3S,4S,5R)-5-[(4-methoxyphenyl)methyl]-4-(1H-pyrazol-5-ylmethylcarbamoyloxy)pyrrolidin-3-yl] carbonate?
tert-butyl [(3S,4S,5R)-5-[(4-methoxyphenyl)methyl]-4-(1H-pyrazol-5-ylmethylcarbamoyloxy)pyrrolidin-3-yl] carbonate has a molecular weight of 446.50 g/mol, XLogP of 2.55, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [(3S,4S,5R)-5-[(4-methoxyphenyl)methyl]-4-(1H-pyrazol-5-ylmethylcarbamoyloxy)pyrrolidin-3-yl] carbonate is sourced from PubChem (CID 176952687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).