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

C18H26N2O4 — CID 142084345

IUPACtert-butyl (2R,4R)-2-[4-(3-amino-3-oxopropyl)phenyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O)C[C@@H]1c1ccc(CCC(N)=O)cc1
InChIInChI=1S/C18H26N2O4/c1-18(2,3)24-17(23)20-11-14(21)10-15(20)13-7-4-12(5-8-13)6-9-16(19)22/h4-5,7-8,14-15,21H,6,9-11H2,1-3H3,(H2,19,22)/t14-,15-/m1/s1
InChIKeyZQTLTJVCMUDTMM-HUUCEWRRSA-N
MW334.42 g/mol
LogP2.15
Rot. Bonds4

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

tert-butyl (2R,4R)-2-[4-(3-amino-3-oxopropyl)phenyl]-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 142084345) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is tert-butyl (2R,4R)-2-[4-(3-amino-3-oxopropyl)phenyl]-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R)-2-[4-(3-amino-3-oxopropyl)phenyl]-4-hydroxypyrrolidine-1-carboxylate
PubChem CID142084345
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Nametert-butyl (2R,4R)-2-[4-(3-amino-3-oxopropyl)phenyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O)C[C@@H]1c1ccc(CCC(N)=O)cc1
InChIInChI=1S/C18H26N2O4/c1-18(2,3)24-17(23)20-11-14(21)10-15(20)13-7-4-12(5-8-13)6-9-16(19)22/h4-5,7-8,14-15,21H,6,9-11H2,1-3H3,(H2,19,22)/t14-,15-/m1/s1
InChIKeyZQTLTJVCMUDTMM-HUUCEWRRSA-N
XLogP2.15
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-1-[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]pyrrolidine-2-carboxylate
CID 127034134
(4S)-3-[(2S,3S)-4-benzyl-3-hydroxy-2-methylpent-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 49846980
tert-butyl N-[(1S)-1-benzyl-2-(3-hydroxypyrrolidin-1-yl)-2-oxo-ethyl]carbamate
CID 468576
(4S)-4-benzyl-3-[(2S,3S)-3-hydroxy-2-methyl-4-methylidenenonanoyl]-1,3-oxazolidin-2-one
CID 49846983
(4S)-4-benzyl-3-[(2R,3S)-3-hydroxy-2-methyl-4-methylidenenonanoyl]-1,3-oxazolidin-2-one
CID 49847056
1-[(2S,4R)-4-hydroxy-2-phenylpyrrolidin-1-yl]-2,2-dimethylbutan-1-one
CID 121446477
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
(2SR,3SR)-N-t-Butoxycarbonyl-2-benzyl-3-pyrrolidinol
CID 11129586
(4R)-4-benzyl-3-[(2R,3S,4R,6E,8E)-3-hydroxy-2,4-dimethyldeca-6,8-dienoyl]-1,3-oxazolidin-2-one
CID 89857080
(5R)-3-hydroxy-1-methyl-5-phenylpyrrolidin-2-one
CID 389093
3-Hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 389895

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-2-[4-(3-amino-3-oxopropyl)phenyl]-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4R)-2-[4-(3-amino-3-oxopropyl)phenyl]-4-hydroxypyrrolidine-1-carboxylate (CID 142084345) is tert-butyl (2R,4R)-2-[4-(3-amino-3-oxopropyl)phenyl]-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R)-2-[4-(3-amino-3-oxopropyl)phenyl]-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4R)-2-[4-(3-amino-3-oxopropyl)phenyl]-4-hydroxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](O)C[C@@H]1c1ccc(CCC(N)=O)cc1.
What is the InChIKey of tert-butyl (2R,4R)-2-[4-(3-amino-3-oxopropyl)phenyl]-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is ZQTLTJVCMUDTMM-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-18(2,3)24-17(23)20-11-14(21)10-15(20)13-7-4-12(5-8-13)6-9-16(19)22/h4-5,7-8,14-15,21H,6,9-11H2,1-3H3,(H2,19,22)/t14-,15-/m1/s1.
What are the key properties of tert-butyl (2R,4R)-2-[4-(3-amino-3-oxopropyl)phenyl]-4-hydroxypyrrolidine-1-carboxylate?
tert-butyl (2R,4R)-2-[4-(3-amino-3-oxopropyl)phenyl]-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 334.42 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R)-2-[4-(3-amino-3-oxopropyl)phenyl]-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 142084345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).