[(3S,4S,5R)-4-[(6-aminopyridazin-3-yl)methylcarbamoyloxy]-5-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] tert-butyl carbonate

C23H31N5O6 — CID 176952226

IUPAC[(3S,4S,5R)-4-[(6-aminopyridazin-3-yl)methylcarbamoyloxy]-5-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] tert-butyl carbonate
SMILESCOc1ccc(C[C@H]2NC[C@H](OC(=O)OC(C)(C)C)[C@H]2OC(=O)NCc2ccc(N)nn2)cc1
InChIInChI=1S/C23H31N5O6/c1-23(2,3)34-22(30)32-18-13-25-17(11-14-5-8-16(31-4)9-6-14)20(18)33-21(29)26-12-15-7-10-19(24)28-27-15/h5-10,17-18,20,25H,11-13H2,1-4H3,(H2,24,28)(H,26,29)/t17-,18+,20+/m1/s1
InChIKeySQGMVDHZFOMQJO-HBFSDRIKSA-N
MW473.53 g/mol
LogP2.20
Rot. Bonds7

About [(3S,4S,5R)-4-[(6-aminopyridazin-3-yl)methylcarbamoyloxy]-5-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] tert-butyl carbonate

[(3S,4S,5R)-4-[(6-aminopyridazin-3-yl)methylcarbamoyloxy]-5-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] tert-butyl carbonate (PubChem CID 176952226) has the molecular formula C23H31N5O6 and a molecular weight of 473.53 g/mol. Its IUPAC name is [(3S,4S,5R)-4-[(6-aminopyridazin-3-yl)methylcarbamoyloxy]-5-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] tert-butyl carbonate.

Molecular Properties

Compound Name[(3S,4S,5R)-4-[(6-aminopyridazin-3-yl)methylcarbamoyloxy]-5-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] tert-butyl carbonate
PubChem CID176952226
Molecular FormulaC23H31N5O6
Molecular Weight473.53 g/mol
Exact Mass473.23
IUPAC Name[(3S,4S,5R)-4-[(6-aminopyridazin-3-yl)methylcarbamoyloxy]-5-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] tert-butyl carbonate
SMILESCOc1ccc(C[C@H]2NC[C@H](OC(=O)OC(C)(C)C)[C@H]2OC(=O)NCc2ccc(N)nn2)cc1
InChIInChI=1S/C23H31N5O6/c1-23(2,3)34-22(30)32-18-13-25-17(11-14-5-8-16(31-4)9-6-14)20(18)33-21(29)26-12-15-7-10-19(24)28-27-15/h5-10,17-18,20,25H,11-13H2,1-4H3,(H2,24,28)(H,26,29)/t17-,18+,20+/m1/s1
InChIKeySQGMVDHZFOMQJO-HBFSDRIKSA-N
XLogP2.20
TPSA146.92 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

tert-butyl [(3S,4S,5R)-4-(3-hydroxypropylcarbamoyloxy)-5-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] carbonate
CID 176952596
tert-butyl [(3S,4S,5R)-5-[(4-methoxyphenyl)methyl]-4-(1H-pyrazol-5-ylmethylcarbamoyloxy)pyrrolidin-3-yl] carbonate
CID 176952687
tert-butyl [(3S,4S,5R)-5-[(4-methoxyphenyl)methyl]-4-[2-(1H-pyrazol-5-ylamino)ethylcarbamoyloxy]pyrrolidin-3-yl] carbonate
CID 176952172
[(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 [(3S,4S,5R)-4-[(6-aminopyridazin-3-yl)methylcarbamoyloxy]-5-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] tert-butyl carbonate?
The IUPAC name of [(3S,4S,5R)-4-[(6-aminopyridazin-3-yl)methylcarbamoyloxy]-5-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] tert-butyl carbonate (CID 176952226) is [(3S,4S,5R)-4-[(6-aminopyridazin-3-yl)methylcarbamoyloxy]-5-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] tert-butyl carbonate.
What is the SMILES notation for [(3S,4S,5R)-4-[(6-aminopyridazin-3-yl)methylcarbamoyloxy]-5-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] tert-butyl carbonate?
The canonical SMILES for [(3S,4S,5R)-4-[(6-aminopyridazin-3-yl)methylcarbamoyloxy]-5-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] tert-butyl carbonate is COc1ccc(C[C@H]2NC[C@H](OC(=O)OC(C)(C)C)[C@H]2OC(=O)NCc2ccc(N)nn2)cc1.
What is the InChIKey of [(3S,4S,5R)-4-[(6-aminopyridazin-3-yl)methylcarbamoyloxy]-5-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] tert-butyl carbonate?
The InChIKey is SQGMVDHZFOMQJO-HBFSDRIKSA-N. The full InChI is InChI=1S/C23H31N5O6/c1-23(2,3)34-22(30)32-18-13-25-17(11-14-5-8-16(31-4)9-6-14)20(18)33-21(29)26-12-15-7-10-19(24)28-27-15/h5-10,17-18,20,25H,11-13H2,1-4H3,(H2,24,28)(H,26,29)/t17-,18+,20+/m1/s1.
What are the key properties of [(3S,4S,5R)-4-[(6-aminopyridazin-3-yl)methylcarbamoyloxy]-5-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] tert-butyl carbonate?
[(3S,4S,5R)-4-[(6-aminopyridazin-3-yl)methylcarbamoyloxy]-5-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] tert-butyl carbonate has a molecular weight of 473.53 g/mol, XLogP of 2.20, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5R)-4-[(6-aminopyridazin-3-yl)methylcarbamoyloxy]-5-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] tert-butyl carbonate is sourced from PubChem (CID 176952226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).