tert-butyl (2R,3R)-2-[(4-methoxyphenyl)methyl]-3-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]ethylcarbamoyloxy]pyrrolidine-1-carboxylate

C25H38N4O6 — CID 177120723

IUPACtert-butyl (2R,3R)-2-[(4-methoxyphenyl)methyl]-3-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]ethylcarbamoyloxy]pyrrolidine-1-carboxylate
SMILESCOc1ccc(C[C@@H]2[C@H](OC(=O)NCCNC(=O)[C@@H]3CCCN3)CCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C25H38N4O6/c1-25(2,3)35-24(32)29-15-11-21(20(29)16-17-7-9-18(33-4)10-8-17)34-23(31)28-14-13-27-22(30)19-6-5-12-26-19/h7-10,19-21,26H,5-6,11-16H2,1-4H3,(H,27,30)(H,28,31)/t19-,20+,21+/m0/s1
InChIKeyRGRADCPPBGEPAF-PWRODBHTSA-N
MW490.60 g/mol
LogP2.21
Rot. Bonds8

About tert-butyl (2R,3R)-2-[(4-methoxyphenyl)methyl]-3-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]ethylcarbamoyloxy]pyrrolidine-1-carboxylate

tert-butyl (2R,3R)-2-[(4-methoxyphenyl)methyl]-3-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]ethylcarbamoyloxy]pyrrolidine-1-carboxylate (PubChem CID 177120723) has the molecular formula C25H38N4O6 and a molecular weight of 490.60 g/mol. Its IUPAC name is tert-butyl (2R,3R)-2-[(4-methoxyphenyl)methyl]-3-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]ethylcarbamoyloxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3R)-2-[(4-methoxyphenyl)methyl]-3-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]ethylcarbamoyloxy]pyrrolidine-1-carboxylate
PubChem CID177120723
Molecular FormulaC25H38N4O6
Molecular Weight490.60 g/mol
Exact Mass490.28
IUPAC Nametert-butyl (2R,3R)-2-[(4-methoxyphenyl)methyl]-3-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]ethylcarbamoyloxy]pyrrolidine-1-carboxylate
SMILESCOc1ccc(C[C@@H]2[C@H](OC(=O)NCCNC(=O)[C@@H]3CCCN3)CCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C25H38N4O6/c1-25(2,3)35-24(32)29-15-11-21(20(29)16-17-7-9-18(33-4)10-8-17)34-23(31)28-14-13-27-22(30)19-6-5-12-26-19/h7-10,19-21,26H,5-6,11-16H2,1-4H3,(H,27,30)(H,28,31)/t19-,20+,21+/m0/s1
InChIKeyRGRADCPPBGEPAF-PWRODBHTSA-N
XLogP2.21
TPSA118.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119262908
2-[4-[[(2R,3R)-3-acetyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]phenoxy]acetic acid
CID 171619097
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
N-[2-(4-methylphenoxy)ethyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119266831
N-[[4-(2-methoxyethoxy)phenyl]methyl]pyrrolidine-2-carboxamide
CID 119289297
tert-butyl 4-[2-(4-methoxyphenoxy)ethylcarbamoyl]piperidine-1-carboxylate
CID 51232746
[(2R,3R)-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[2-(azetidin-3-yl)ethyl]carbamate
CID 176952833
(2S)-N-[(3-methoxy-4-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 166226032
4-[2-[[(2S)-piperidine-2-carbonyl]amino]ethyl]benzoic acid
CID 103869402
N-[2-(2,4-dimethoxyphenyl)ethyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119302405
tert-butyl [(3S,4S,5R)-4-(3-hydroxypropylcarbamoyloxy)-5-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] carbonate
CID 176952596
tert-butyl (2S)-2-[(4-methoxyphenyl)methyl]-2,5-dihydropyrrole-1-carboxylate
CID 53310929

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R)-2-[(4-methoxyphenyl)methyl]-3-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]ethylcarbamoyloxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3R)-2-[(4-methoxyphenyl)methyl]-3-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]ethylcarbamoyloxy]pyrrolidine-1-carboxylate (CID 177120723) is tert-butyl (2R,3R)-2-[(4-methoxyphenyl)methyl]-3-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]ethylcarbamoyloxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3R)-2-[(4-methoxyphenyl)methyl]-3-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]ethylcarbamoyloxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3R)-2-[(4-methoxyphenyl)methyl]-3-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]ethylcarbamoyloxy]pyrrolidine-1-carboxylate is COc1ccc(C[C@@H]2[C@H](OC(=O)NCCNC(=O)[C@@H]3CCCN3)CCN2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (2R,3R)-2-[(4-methoxyphenyl)methyl]-3-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]ethylcarbamoyloxy]pyrrolidine-1-carboxylate?
The InChIKey is RGRADCPPBGEPAF-PWRODBHTSA-N. The full InChI is InChI=1S/C25H38N4O6/c1-25(2,3)35-24(32)29-15-11-21(20(29)16-17-7-9-18(33-4)10-8-17)34-23(31)28-14-13-27-22(30)19-6-5-12-26-19/h7-10,19-21,26H,5-6,11-16H2,1-4H3,(H,27,30)(H,28,31)/t19-,20+,21+/m0/s1.
What are the key properties of tert-butyl (2R,3R)-2-[(4-methoxyphenyl)methyl]-3-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]ethylcarbamoyloxy]pyrrolidine-1-carboxylate?
tert-butyl (2R,3R)-2-[(4-methoxyphenyl)methyl]-3-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]ethylcarbamoyloxy]pyrrolidine-1-carboxylate has a molecular weight of 490.60 g/mol, XLogP of 2.21, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3R)-2-[(4-methoxyphenyl)methyl]-3-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]ethylcarbamoyloxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 177120723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).