benzyl (2R)-2-[(1S)-1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]pyrrolidine-1-carboxylate

C25H34N2O4 — CID 58697625

IUPACbenzyl (2R)-2-[(1S)-1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]pyrrolidine-1-carboxylate
SMILESCOc1ccc(CC(C)(C)NC[C@H](O)[C@H]2CCCN2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C25H34N2O4/c1-25(2,16-19-11-13-21(30-3)14-12-19)26-17-23(28)22-10-7-15-27(22)24(29)31-18-20-8-5-4-6-9-20/h4-6,8-9,11-14,22-23,26,28H,7,10,15-18H2,1-3H3/t22-,23+/m1/s1
InChIKeyUDWWTUCZQWDLFU-PKTZIBPZSA-N
MW426.56 g/mol
LogP3.77
Rot. Bonds9

About benzyl (2R)-2-[(1S)-1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]pyrrolidine-1-carboxylate

benzyl (2R)-2-[(1S)-1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]pyrrolidine-1-carboxylate (PubChem CID 58697625) has the molecular formula C25H34N2O4 and a molecular weight of 426.56 g/mol. Its IUPAC name is benzyl (2R)-2-[(1S)-1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-2-[(1S)-1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]pyrrolidine-1-carboxylate
PubChem CID58697625
Molecular FormulaC25H34N2O4
Molecular Weight426.56 g/mol
Exact Mass426.25
IUPAC Namebenzyl (2R)-2-[(1S)-1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]pyrrolidine-1-carboxylate
SMILESCOc1ccc(CC(C)(C)NC[C@H](O)[C@H]2CCCN2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C25H34N2O4/c1-25(2,16-19-11-13-21(30-3)14-12-19)26-17-23(28)22-10-7-15-27(22)24(29)31-18-20-8-5-4-6-9-20/h4-6,8-9,11-14,22-23,26,28H,7,10,15-18H2,1-3H3/t22-,23+/m1/s1
InChIKeyUDWWTUCZQWDLFU-PKTZIBPZSA-N
XLogP3.77
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 2-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-1-carboxylate
CID 91450223
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CID 70050759
benzyl 2-(1,3-dihydroxypropyl)pyrrolidine-1-carboxylate
CID 68745520
benzyl 2-(1-hydroxybutyl)pyrrolidine-1-carboxylate
CID 56976616
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CID 57257843
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CID 115006824
benzyl (2S)-2-[(2S)-1-oxopropan-2-yl]piperidine-1-carboxylate
CID 50899991
benzyl (2S)-2-(1-bromoethyl)pyrrolidine-1-carboxylate
CID 67770305
benzyl (2S)-2-[(E,1R)-1-hydroxy-4-methoxy-4-oxobut-2-enyl]pyrrolidine-1-carboxylate
CID 71512342
benzyl (2S,3S)-2-(4-methoxyphenyl)-3-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
CID 71535204
benzyl (2R)-2-[(1R)-1-hydroxypent-4-enyl]pyrrolidine-1-carboxylate
CID 54578974
benzyl 3-(4-methoxyphenyl)azepane-1-carboxylate
CID 121147148

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[(1S)-1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R)-2-[(1S)-1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]pyrrolidine-1-carboxylate (CID 58697625) is benzyl (2R)-2-[(1S)-1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R)-2-[(1S)-1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R)-2-[(1S)-1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]pyrrolidine-1-carboxylate is COc1ccc(CC(C)(C)NC[C@H](O)[C@H]2CCCN2C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl (2R)-2-[(1S)-1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]pyrrolidine-1-carboxylate?
The InChIKey is UDWWTUCZQWDLFU-PKTZIBPZSA-N. The full InChI is InChI=1S/C25H34N2O4/c1-25(2,16-19-11-13-21(30-3)14-12-19)26-17-23(28)22-10-7-15-27(22)24(29)31-18-20-8-5-4-6-9-20/h4-6,8-9,11-14,22-23,26,28H,7,10,15-18H2,1-3H3/t22-,23+/m1/s1.
What are the key properties of benzyl (2R)-2-[(1S)-1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]pyrrolidine-1-carboxylate?
benzyl (2R)-2-[(1S)-1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]pyrrolidine-1-carboxylate has a molecular weight of 426.56 g/mol, XLogP of 3.77, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[(1S)-1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58697625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).