tert-butyl (2R,4R)-2-[4-[(1S)-1-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-4-hydroxypyrrolidine-1-carboxylate

C22H34N2O5 — CID 11223493

IUPACtert-butyl (2R,4R)-2-[4-[(1S)-1-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)C[C@H](N)c1ccc([C@H]2C[C@@H](O)CN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H34N2O5/c1-21(2,3)28-19(26)12-17(23)14-7-9-15(10-8-14)18-11-16(25)13-24(18)20(27)29-22(4,5)6/h7-10,16-18,25H,11-13,23H2,1-6H3/t16-,17+,18-/m1/s1
InChIKeyQWVSFVUPNGZEST-FGTMMUONSA-N
MW406.52 g/mol
LogP3.46
Rot. Bonds4

About tert-butyl (2R,4R)-2-[4-[(1S)-1-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-4-hydroxypyrrolidine-1-carboxylate

tert-butyl (2R,4R)-2-[4-[(1S)-1-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 11223493) has the molecular formula C22H34N2O5 and a molecular weight of 406.52 g/mol. Its IUPAC name is tert-butyl (2R,4R)-2-[4-[(1S)-1-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R)-2-[4-[(1S)-1-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-4-hydroxypyrrolidine-1-carboxylate
PubChem CID11223493
Molecular FormulaC22H34N2O5
Molecular Weight406.52 g/mol
Exact Mass406.25
IUPAC Nametert-butyl (2R,4R)-2-[4-[(1S)-1-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)C[C@H](N)c1ccc([C@H]2C[C@@H](O)CN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H34N2O5/c1-21(2,3)28-19(26)12-17(23)14-7-9-15(10-8-14)18-11-16(25)13-24(18)20(27)29-22(4,5)6/h7-10,16-18,25H,11-13,23H2,1-6H3/t16-,17+,18-/m1/s1
InChIKeyQWVSFVUPNGZEST-FGTMMUONSA-N
XLogP3.46
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Propan-2-yl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 6636318
methyl (2S)-1-[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]pyrrolidine-2-carboxylate
CID 127034134
(4S,5R)-3-(tert-Butoxycarbonyl)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-5-carboxylic acid
CID 10969286
(3R)-3-(((tert-butoxy)carbonyl)amino)-3-(4-methylphenyl)propanoic acid
CID 2761754
(3S)-3-(((tert-butoxy)carbonyl)amino)-3-(4-methylphenyl)propanoic acid
CID 7010261
3-(2-Oxo-1,3-oxazolidin-3-yl)-3-phenylpropanoic acid
CID 10376767
(2S)-1-[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]pyrrolidine-2-carboxylic acid
CID 127034136
N-(t-Boc)-3-phenyl Isoserine Ethyl Ester
CID 10924911
ethyl (2R,3R)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-3-phenylpropanoate
CID 29974714
propan-2-yl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 16758568
(2S,3R)-5-((1S,3R)-3-Butylcarbamoyl-1-hydroxy-butyl)-3-methyl-2-phenyl-pyrrolidine-1-carboxylic acid tert-butyl ester
CID 44292210
Tert-butyl 3-[[(4-ethylbenzoyl)amino]methyl]-4-hydroxypyrrolidine-1-carboxylate
CID 119038070

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-2-[4-[(1S)-1-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4R)-2-[4-[(1S)-1-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-4-hydroxypyrrolidine-1-carboxylate (CID 11223493) is tert-butyl (2R,4R)-2-[4-[(1S)-1-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R)-2-[4-[(1S)-1-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4R)-2-[4-[(1S)-1-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-4-hydroxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)C[C@H](N)c1ccc([C@H]2C[C@@H](O)CN2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (2R,4R)-2-[4-[(1S)-1-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is QWVSFVUPNGZEST-FGTMMUONSA-N. The full InChI is InChI=1S/C22H34N2O5/c1-21(2,3)28-19(26)12-17(23)14-7-9-15(10-8-14)18-11-16(25)13-24(18)20(27)29-22(4,5)6/h7-10,16-18,25H,11-13,23H2,1-6H3/t16-,17+,18-/m1/s1.
What are the key properties of tert-butyl (2R,4R)-2-[4-[(1S)-1-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-4-hydroxypyrrolidine-1-carboxylate?
tert-butyl (2R,4R)-2-[4-[(1S)-1-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 406.52 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R)-2-[4-[(1S)-1-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 11223493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).