tert-butyl N-[(2S)-1-[(2S)-2-(1-hydroxy-2-phenoxyethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C22H34N2O5 — CID 139613457

IUPACtert-butyl N-[(2S)-1-[(2S)-2-(1-hydroxy-2-phenoxyethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(O)COc1ccccc1
InChIInChI=1S/C22H34N2O5/c1-15(2)19(23-21(27)29-22(3,4)5)20(26)24-13-9-12-17(24)18(25)14-28-16-10-7-6-8-11-16/h6-8,10-11,15,17-19,25H,9,12-14H2,1-5H3,(H,23,27)/t17-,18?,19-/m0/s1
InChIKeyLBWLWJDBXZEGAP-JVUMBYKBSA-N
MW406.52 g/mol
LogP2.97
Rot. Bonds7

About tert-butyl N-[(2S)-1-[(2S)-2-(1-hydroxy-2-phenoxyethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2S)-2-(1-hydroxy-2-phenoxyethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 139613457) has the molecular formula C22H34N2O5 and a molecular weight of 406.52 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S)-2-(1-hydroxy-2-phenoxyethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(2S)-2-(1-hydroxy-2-phenoxyethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID139613457
Molecular FormulaC22H34N2O5
Molecular Weight406.52 g/mol
Exact Mass406.25
IUPAC Nametert-butyl N-[(2S)-1-[(2S)-2-(1-hydroxy-2-phenoxyethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(O)COc1ccccc1
InChIInChI=1S/C22H34N2O5/c1-15(2)19(23-21(27)29-22(3,4)5)20(26)24-13-9-12-17(24)18(25)14-28-16-10-7-6-8-11-16/h6-8,10-11,15,17-19,25H,9,12-14H2,1-5H3,(H,23,27)/t17-,18?,19-/m0/s1
InChIKeyLBWLWJDBXZEGAP-JVUMBYKBSA-N
XLogP2.97
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[(2R)-1-[2-[(1R)-1-hydroxy-2-methylpropyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67947010
tert-butyl N-[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 101499667
methyl 2-hydroxy-3-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoate
CID 70062022
benzyl N-[(2S)-1-[2-[2-(cyclohexylamino)-1-hydroxy-2-oxoethyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 56985401
tert-butyl N-[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 7031930
tert-butyl N-[(2R)-1-phenoxypropan-2-yl]carbamate
CID 10586857
tert-butyl N-[(2R)-3-benzylsulfanyl-1-[(2S)-2-(dihydroxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 155138068
tert-butyl N-[(2S)-1-[2-[2-(cyclooctylamino)-1-hydroxy-2-oxoethyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 57182376
(2S)-1-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3-diphenylpropanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 132993186
benzyl (2R)-4-methyl-2-[[2-[[(2S)-1-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoate
CID 175914456
benzyl (2S)-3-methyl-2-[[(2R)-4-methyl-2-[[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-2-oxoacetyl]amino]pentanoyl]amino]butanoate
CID 10794253
tert-butyl (3S)-4-hydroxy-3-[[(2S)-1-[(2S)-3-methyl-2-[(2-morpholin-4-ylacetyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]-5-phenoxypentanoate
CID 10603701

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2S)-2-(1-hydroxy-2-phenoxyethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(2S)-2-(1-hydroxy-2-phenoxyethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 139613457) is tert-butyl N-[(2S)-1-[(2S)-2-(1-hydroxy-2-phenoxyethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S)-2-(1-hydroxy-2-phenoxyethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(2S)-2-(1-hydroxy-2-phenoxyethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(O)COc1ccccc1.
What is the InChIKey of tert-butyl N-[(2S)-1-[(2S)-2-(1-hydroxy-2-phenoxyethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is LBWLWJDBXZEGAP-JVUMBYKBSA-N. The full InChI is InChI=1S/C22H34N2O5/c1-15(2)19(23-21(27)29-22(3,4)5)20(26)24-13-9-12-17(24)18(25)14-28-16-10-7-6-8-11-16/h6-8,10-11,15,17-19,25H,9,12-14H2,1-5H3,(H,23,27)/t17-,18?,19-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(2S)-2-(1-hydroxy-2-phenoxyethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(2S)-2-(1-hydroxy-2-phenoxyethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 406.52 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(2S)-2-(1-hydroxy-2-phenoxyethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 139613457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).