tert-butyl (2R,3S,4S)-3-(benzylcarbamoyloxy)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-[(4-propoxyphenyl)methyl]pyrrolidine-1-carboxylate

C32H44N2O8 — CID 177120635

IUPACtert-butyl (2R,3S,4S)-3-(benzylcarbamoyloxy)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-[(4-propoxyphenyl)methyl]pyrrolidine-1-carboxylate
SMILESCCCOc1ccc(C[C@@H]2[C@H](OC(=O)NCc3ccccc3)[C@@H](OC(=O)OC(C)(C)C)CN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C32H44N2O8/c1-8-18-38-24-16-14-22(15-17-24)19-25-27(40-28(35)33-20-23-12-10-9-11-13-23)26(39-30(37)42-32(5,6)7)21-34(25)29(36)41-31(2,3)4/h9-17,25-27H,8,18-21H2,1-7H3,(H,33,35)/t25-,26+,27+/m1/s1
InChIKeyHVYLWPROQZWJLG-PVHODMMVSA-N
MW584.71 g/mol
LogP6.25
Rot. Bonds9

About tert-butyl (2R,3S,4S)-3-(benzylcarbamoyloxy)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-[(4-propoxyphenyl)methyl]pyrrolidine-1-carboxylate

tert-butyl (2R,3S,4S)-3-(benzylcarbamoyloxy)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-[(4-propoxyphenyl)methyl]pyrrolidine-1-carboxylate (PubChem CID 177120635) has the molecular formula C32H44N2O8 and a molecular weight of 584.71 g/mol. Its IUPAC name is tert-butyl (2R,3S,4S)-3-(benzylcarbamoyloxy)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-[(4-propoxyphenyl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S,4S)-3-(benzylcarbamoyloxy)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-[(4-propoxyphenyl)methyl]pyrrolidine-1-carboxylate
PubChem CID177120635
Molecular FormulaC32H44N2O8
Molecular Weight584.71 g/mol
Exact Mass584.31
IUPAC Nametert-butyl (2R,3S,4S)-3-(benzylcarbamoyloxy)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-[(4-propoxyphenyl)methyl]pyrrolidine-1-carboxylate
SMILESCCCOc1ccc(C[C@@H]2[C@H](OC(=O)NCc3ccccc3)[C@@H](OC(=O)OC(C)(C)C)CN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C32H44N2O8/c1-8-18-38-24-16-14-22(15-17-24)19-25-27(40-28(35)33-20-23-12-10-9-11-13-23)26(39-30(37)42-32(5,6)7)21-34(25)29(36)41-31(2,3)4/h9-17,25-27H,8,18-21H2,1-7H3,(H,33,35)/t25-,26+,27+/m1/s1
InChIKeyHVYLWPROQZWJLG-PVHODMMVSA-N
XLogP6.25
TPSA112.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.71
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

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 (2R,4S)-3-[2-(2,1,3-benzoxadiazol-5-ylmethoxy)acetyl]oxy-2-[(4-methoxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate
CID 177083465
tert-butyl (2R,3S,4S)-3-[2-(3,5-difluoro-4-hydroxyphenyl)ethylcarbamoyloxy]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-1-carboxylate
CID 177120732
tert-butyl (2R)-4-(benzylcarbamoyl)-2-methylpyrrolidine-1-carboxylate
CID 67435670
benzyl N-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]ethyl]carbamate
CID 156874082
tert-butyl N-[[4-(2-aminoethoxy)phenyl]methyl]carbamate
CID 156874052
tert-butyl (5S)-2-[(benzylamino)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 68899427
tert-butyl (2R,5S)-5-methyl-2-(4-phenylmethoxyphenyl)piperidine-1-carboxylate
CID 169114013
4-O-benzyl 1-O-tert-butyl (2R)-2-[2-(4-methylphenoxy)ethyl]piperazine-1,4-dicarboxylate
CID 70281069
N-benzyl-4-oxo-4-(4-propoxyphenyl)butanamide
CID 7779404
[(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-heptoxybenzoate
CID 25129488
2-[4-[[(2R,3R)-3-acetyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]phenoxy]acetic acid
CID 171619097

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S,4S)-3-(benzylcarbamoyloxy)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-[(4-propoxyphenyl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3S,4S)-3-(benzylcarbamoyloxy)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-[(4-propoxyphenyl)methyl]pyrrolidine-1-carboxylate (CID 177120635) is tert-butyl (2R,3S,4S)-3-(benzylcarbamoyloxy)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-[(4-propoxyphenyl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S,4S)-3-(benzylcarbamoyloxy)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-[(4-propoxyphenyl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3S,4S)-3-(benzylcarbamoyloxy)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-[(4-propoxyphenyl)methyl]pyrrolidine-1-carboxylate is CCCOc1ccc(C[C@@H]2[C@H](OC(=O)NCc3ccccc3)[C@@H](OC(=O)OC(C)(C)C)CN2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (2R,3S,4S)-3-(benzylcarbamoyloxy)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-[(4-propoxyphenyl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is HVYLWPROQZWJLG-PVHODMMVSA-N. The full InChI is InChI=1S/C32H44N2O8/c1-8-18-38-24-16-14-22(15-17-24)19-25-27(40-28(35)33-20-23-12-10-9-11-13-23)26(39-30(37)42-32(5,6)7)21-34(25)29(36)41-31(2,3)4/h9-17,25-27H,8,18-21H2,1-7H3,(H,33,35)/t25-,26+,27+/m1/s1.
What are the key properties of tert-butyl (2R,3S,4S)-3-(benzylcarbamoyloxy)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-[(4-propoxyphenyl)methyl]pyrrolidine-1-carboxylate?
tert-butyl (2R,3S,4S)-3-(benzylcarbamoyloxy)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-[(4-propoxyphenyl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 584.71 g/mol, XLogP of 6.25, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S,4S)-3-(benzylcarbamoyloxy)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-[(4-propoxyphenyl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 177120635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).