[(3S,4S)-4-[[2-(azetidin-1-yl)-4-pyridinyl]methylcarbamoyloxy]-5-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] tert-butyl carbonate

C27H36N4O6 — CID 176952749

IUPAC[(3S,4S)-4-[[2-(azetidin-1-yl)-4-pyridinyl]methylcarbamoyloxy]-5-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] tert-butyl carbonate
SMILESCOc1ccc(CC2NC[C@H](OC(=O)OC(C)(C)C)[C@H]2OC(=O)NCc2ccnc(N3CCC3)c2)cc1
InChIInChI=1S/C27H36N4O6/c1-27(2,3)37-26(33)35-22-17-29-21(14-18-6-8-20(34-4)9-7-18)24(22)36-25(32)30-16-19-10-11-28-23(15-19)31-12-5-13-31/h6-11,15,21-22,24,29H,5,12-14,16-17H2,1-4H3,(H,30,32)/t21?,22-,24-/m0/s1
InChIKeyIIJAETINFBYHSM-OVOHSDETSA-N
MW512.61 g/mol
LogP3.43
Rot. Bonds8

About [(3S,4S)-4-[[2-(azetidin-1-yl)-4-pyridinyl]methylcarbamoyloxy]-5-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] tert-butyl carbonate

[(3S,4S)-4-[[2-(azetidin-1-yl)-4-pyridinyl]methylcarbamoyloxy]-5-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] tert-butyl carbonate (PubChem CID 176952749) has the molecular formula C27H36N4O6 and a molecular weight of 512.61 g/mol. Its IUPAC name is [(3S,4S)-4-[[2-(azetidin-1-yl)-4-pyridinyl]methylcarbamoyloxy]-5-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] tert-butyl carbonate.

Molecular Properties

Compound Name[(3S,4S)-4-[[2-(azetidin-1-yl)-4-pyridinyl]methylcarbamoyloxy]-5-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] tert-butyl carbonate
PubChem CID176952749
Molecular FormulaC27H36N4O6
Molecular Weight512.61 g/mol
Exact Mass512.26
IUPAC Name[(3S,4S)-4-[[2-(azetidin-1-yl)-4-pyridinyl]methylcarbamoyloxy]-5-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] tert-butyl carbonate
SMILESCOc1ccc(CC2NC[C@H](OC(=O)OC(C)(C)C)[C@H]2OC(=O)NCc2ccnc(N3CCC3)c2)cc1
InChIInChI=1S/C27H36N4O6/c1-27(2,3)37-26(33)35-22-17-29-21(14-18-6-8-20(34-4)9-7-18)24(22)36-25(32)30-16-19-10-11-28-23(15-19)31-12-5-13-31/h6-11,15,21-22,24,29H,5,12-14,16-17H2,1-4H3,(H,30,32)/t21?,22-,24-/m0/s1
InChIKeyIIJAETINFBYHSM-OVOHSDETSA-N
XLogP3.43
TPSA111.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

[(3S,4S,5R)-4-[(6-aminopyridazin-3-yl)methylcarbamoyloxy]-5-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] tert-butyl carbonate
CID 176952226
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)-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
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
[(2R,3S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[(3,4-difluorophenyl)methyl]carbamate
CID 176952768
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111762016
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111170079
4-(4-methoxyphenyl)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboxamide
CID 55589473
[(2R,3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-[[4-(2-oxo-1,3-dihydroinden-5-yl)phenyl]methyl]pyrrolidin-3-yl] acetate
CID 176953023
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
tert-butyl [(3S,4S,5R)-5-[[4-(difluoromethoxy)phenyl]methyl]-4-hydroxypyrrolidin-3-yl] carbonate
CID 176953045

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-[[2-(azetidin-1-yl)-4-pyridinyl]methylcarbamoyloxy]-5-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] tert-butyl carbonate?
The IUPAC name of [(3S,4S)-4-[[2-(azetidin-1-yl)-4-pyridinyl]methylcarbamoyloxy]-5-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] tert-butyl carbonate (CID 176952749) is [(3S,4S)-4-[[2-(azetidin-1-yl)-4-pyridinyl]methylcarbamoyloxy]-5-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] tert-butyl carbonate.
What is the SMILES notation for [(3S,4S)-4-[[2-(azetidin-1-yl)-4-pyridinyl]methylcarbamoyloxy]-5-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] tert-butyl carbonate?
The canonical SMILES for [(3S,4S)-4-[[2-(azetidin-1-yl)-4-pyridinyl]methylcarbamoyloxy]-5-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] tert-butyl carbonate is COc1ccc(CC2NC[C@H](OC(=O)OC(C)(C)C)[C@H]2OC(=O)NCc2ccnc(N3CCC3)c2)cc1.
What is the InChIKey of [(3S,4S)-4-[[2-(azetidin-1-yl)-4-pyridinyl]methylcarbamoyloxy]-5-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] tert-butyl carbonate?
The InChIKey is IIJAETINFBYHSM-OVOHSDETSA-N. The full InChI is InChI=1S/C27H36N4O6/c1-27(2,3)37-26(33)35-22-17-29-21(14-18-6-8-20(34-4)9-7-18)24(22)36-25(32)30-16-19-10-11-28-23(15-19)31-12-5-13-31/h6-11,15,21-22,24,29H,5,12-14,16-17H2,1-4H3,(H,30,32)/t21?,22-,24-/m0/s1.
What are the key properties of [(3S,4S)-4-[[2-(azetidin-1-yl)-4-pyridinyl]methylcarbamoyloxy]-5-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] tert-butyl carbonate?
[(3S,4S)-4-[[2-(azetidin-1-yl)-4-pyridinyl]methylcarbamoyloxy]-5-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] tert-butyl carbonate has a molecular weight of 512.61 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-[[2-(azetidin-1-yl)-4-pyridinyl]methylcarbamoyloxy]-5-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] tert-butyl carbonate is sourced from PubChem (CID 176952749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).