tert-butyl [(3S,4S,5R)-5-[(4-methoxyphenyl)methyl]-4-[2-(1H-pyrazol-5-ylamino)ethylcarbamoyloxy]pyrrolidin-3-yl] carbonate

C23H33N5O6 — CID 176952172

IUPACtert-butyl [(3S,4S,5R)-5-[(4-methoxyphenyl)methyl]-4-[2-(1H-pyrazol-5-ylamino)ethylcarbamoyloxy]pyrrolidin-3-yl] carbonate
SMILESCOc1ccc(C[C@H]2NC[C@H](OC(=O)OC(C)(C)C)[C@H]2OC(=O)NCCNc2ccn[nH]2)cc1
InChIInChI=1S/C23H33N5O6/c1-23(2,3)34-22(30)32-18-14-26-17(13-15-5-7-16(31-4)8-6-15)20(18)33-21(29)25-12-11-24-19-9-10-27-28-19/h5-10,17-18,20,26H,11-14H2,1-4H3,(H,25,29)(H2,24,27,28)/t17-,18+,20+/m1/s1
InChIKeyVXWRDXDPKSSMGO-HBFSDRIKSA-N
MW475.55 g/mol
LogP2.46
Rot. Bonds9

About tert-butyl [(3S,4S,5R)-5-[(4-methoxyphenyl)methyl]-4-[2-(1H-pyrazol-5-ylamino)ethylcarbamoyloxy]pyrrolidin-3-yl] carbonate

tert-butyl [(3S,4S,5R)-5-[(4-methoxyphenyl)methyl]-4-[2-(1H-pyrazol-5-ylamino)ethylcarbamoyloxy]pyrrolidin-3-yl] carbonate (PubChem CID 176952172) has the molecular formula C23H33N5O6 and a molecular weight of 475.55 g/mol. Its IUPAC name is tert-butyl [(3S,4S,5R)-5-[(4-methoxyphenyl)methyl]-4-[2-(1H-pyrazol-5-ylamino)ethylcarbamoyloxy]pyrrolidin-3-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [(3S,4S,5R)-5-[(4-methoxyphenyl)methyl]-4-[2-(1H-pyrazol-5-ylamino)ethylcarbamoyloxy]pyrrolidin-3-yl] carbonate
PubChem CID176952172
Molecular FormulaC23H33N5O6
Molecular Weight475.55 g/mol
Exact Mass475.24
IUPAC Nametert-butyl [(3S,4S,5R)-5-[(4-methoxyphenyl)methyl]-4-[2-(1H-pyrazol-5-ylamino)ethylcarbamoyloxy]pyrrolidin-3-yl] carbonate
SMILESCOc1ccc(C[C@H]2NC[C@H](OC(=O)OC(C)(C)C)[C@H]2OC(=O)NCCNc2ccn[nH]2)cc1
InChIInChI=1S/C23H33N5O6/c1-23(2,3)34-22(30)32-18-14-26-17(13-15-5-7-16(31-4)8-6-15)20(18)33-21(29)25-12-11-24-19-9-10-27-28-19/h5-10,17-18,20,26H,11-14H2,1-4H3,(H,25,29)(H2,24,27,28)/t17-,18+,20+/m1/s1
InChIKeyVXWRDXDPKSSMGO-HBFSDRIKSA-N
XLogP2.46
TPSA135.83 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 52.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl [(3S,4S,5R)-5-[(4-methoxyphenyl)methyl]-4-[2-(1H-pyrazol-5-ylamino)ethylcarbamoyloxy]pyrrolidin-3-yl] carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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)-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 (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
tert-butyl [(3S,4S,5R)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl] carbonate
CID 176952989
[(2R,3S,4S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[[(3S,4R)-4-hydroxypyrrolidin-3-yl]methyl]carbamate
CID 177120641
[(2R,3R)-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[2-(azetidin-3-yl)ethyl]carbamate
CID 176952833
[(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
[(2R,3S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]carbamate
CID 176952432

Frequently Asked Questions

What is the IUPAC name of tert-butyl [(3S,4S,5R)-5-[(4-methoxyphenyl)methyl]-4-[2-(1H-pyrazol-5-ylamino)ethylcarbamoyloxy]pyrrolidin-3-yl] carbonate?
The IUPAC name of tert-butyl [(3S,4S,5R)-5-[(4-methoxyphenyl)methyl]-4-[2-(1H-pyrazol-5-ylamino)ethylcarbamoyloxy]pyrrolidin-3-yl] carbonate (CID 176952172) is tert-butyl [(3S,4S,5R)-5-[(4-methoxyphenyl)methyl]-4-[2-(1H-pyrazol-5-ylamino)ethylcarbamoyloxy]pyrrolidin-3-yl] carbonate.
What is the SMILES notation for tert-butyl [(3S,4S,5R)-5-[(4-methoxyphenyl)methyl]-4-[2-(1H-pyrazol-5-ylamino)ethylcarbamoyloxy]pyrrolidin-3-yl] carbonate?
The canonical SMILES for tert-butyl [(3S,4S,5R)-5-[(4-methoxyphenyl)methyl]-4-[2-(1H-pyrazol-5-ylamino)ethylcarbamoyloxy]pyrrolidin-3-yl] carbonate is COc1ccc(C[C@H]2NC[C@H](OC(=O)OC(C)(C)C)[C@H]2OC(=O)NCCNc2ccn[nH]2)cc1.
What is the InChIKey of tert-butyl [(3S,4S,5R)-5-[(4-methoxyphenyl)methyl]-4-[2-(1H-pyrazol-5-ylamino)ethylcarbamoyloxy]pyrrolidin-3-yl] carbonate?
The InChIKey is VXWRDXDPKSSMGO-HBFSDRIKSA-N. The full InChI is InChI=1S/C23H33N5O6/c1-23(2,3)34-22(30)32-18-14-26-17(13-15-5-7-16(31-4)8-6-15)20(18)33-21(29)25-12-11-24-19-9-10-27-28-19/h5-10,17-18,20,26H,11-14H2,1-4H3,(H,25,29)(H2,24,27,28)/t17-,18+,20+/m1/s1.
What are the key properties of tert-butyl [(3S,4S,5R)-5-[(4-methoxyphenyl)methyl]-4-[2-(1H-pyrazol-5-ylamino)ethylcarbamoyloxy]pyrrolidin-3-yl] carbonate?
tert-butyl [(3S,4S,5R)-5-[(4-methoxyphenyl)methyl]-4-[2-(1H-pyrazol-5-ylamino)ethylcarbamoyloxy]pyrrolidin-3-yl] carbonate has a molecular weight of 475.55 g/mol, XLogP of 2.46, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [(3S,4S,5R)-5-[(4-methoxyphenyl)methyl]-4-[2-(1H-pyrazol-5-ylamino)ethylcarbamoyloxy]pyrrolidin-3-yl] carbonate is sourced from PubChem (CID 176952172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).