tert-butyl N-[(2R)-1-oxo-3-(4-pyrimidin-2-ylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]carbamate

C22H28N4O3 — CID 58648602

IUPACtert-butyl N-[(2R)-1-oxo-3-(4-pyrimidin-2-ylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](Cc1ccc(-c2ncccn2)cc1)C(=O)N1CCCC1
InChIInChI=1S/C22H28N4O3/c1-22(2,3)29-21(28)25-18(20(27)26-13-4-5-14-26)15-16-7-9-17(10-8-16)19-23-11-6-12-24-19/h6-12,18H,4-5,13-15H2,1-3H3,(H,25,28)/t18-/m1/s1
InChIKeyBSIRYDCHXRSUFU-GOSISDBHSA-N
MW396.49 g/mol
LogP3.20
Rot. Bonds5

About tert-butyl N-[(2R)-1-oxo-3-(4-pyrimidin-2-ylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]carbamate

tert-butyl N-[(2R)-1-oxo-3-(4-pyrimidin-2-ylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]carbamate (PubChem CID 58648602) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-oxo-3-(4-pyrimidin-2-ylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-oxo-3-(4-pyrimidin-2-ylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]carbamate
PubChem CID58648602
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Nametert-butyl N-[(2R)-1-oxo-3-(4-pyrimidin-2-ylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](Cc1ccc(-c2ncccn2)cc1)C(=O)N1CCCC1
InChIInChI=1S/C22H28N4O3/c1-22(2,3)29-21(28)25-18(20(27)26-13-4-5-14-26)15-16-7-9-17(10-8-16)19-23-11-6-12-24-19/h6-12,18H,4-5,13-15H2,1-3H3,(H,25,28)/t18-/m1/s1
InChIKeyBSIRYDCHXRSUFU-GOSISDBHSA-N
XLogP3.20
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(2R)-1-oxo-3-(4-pyrimidin-2-ylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-oxo-4-(4-pyrimidin-2-ylphenyl)-1-pyrrolidin-1-ylbutan-2-yl]carbamate
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tert-butyl N-[1-oxo-3-phenyl-1-[4-(pyridin-2-ylcarbamoyl)piperidin-1-yl]propan-2-yl]carbamate
CID 55970167
tert-butyl N-[(2S)-1-oxo-1-pyrrolidin-1-yl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamate
CID 164946114
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-piperazin-1-ylpropan-2-yl]carbamate
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methyl N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]carbamate
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tert-butyl N-[(2S)-3-phenyl-1-pyrrolidin-1-yl-1-sulfanylidenepropan-2-yl]carbamate
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tert-butyl N-[(2S)-1-(1,4-diazepan-1-yl)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
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tert-butyl N-[(2S)-3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamate
CID 70304712
ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoyl]piperazine-1-carboxylate
CID 67464030
tert-butyl N-[(2S)-1-oxo-1-pyrrolidin-1-yl-3-(4-pyrrolidin-1-yl-3-pyridinyl)propan-2-yl]carbamate
CID 11211426
(2R)-2-amino-3-(4-pyrimidin-2-ylphenyl)-1-pyrrolidin-1-ylpropan-1-one;methane
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-oxo-3-(4-pyrimidin-2-ylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-oxo-3-(4-pyrimidin-2-ylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]carbamate (CID 58648602) is tert-butyl N-[(2R)-1-oxo-3-(4-pyrimidin-2-ylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-oxo-3-(4-pyrimidin-2-ylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-oxo-3-(4-pyrimidin-2-ylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](Cc1ccc(-c2ncccn2)cc1)C(=O)N1CCCC1.
What is the InChIKey of tert-butyl N-[(2R)-1-oxo-3-(4-pyrimidin-2-ylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]carbamate?
The InChIKey is BSIRYDCHXRSUFU-GOSISDBHSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-22(2,3)29-21(28)25-18(20(27)26-13-4-5-14-26)15-16-7-9-17(10-8-16)19-23-11-6-12-24-19/h6-12,18H,4-5,13-15H2,1-3H3,(H,25,28)/t18-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-oxo-3-(4-pyrimidin-2-ylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]carbamate?
tert-butyl N-[(2R)-1-oxo-3-(4-pyrimidin-2-ylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]carbamate has a molecular weight of 396.49 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-oxo-3-(4-pyrimidin-2-ylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]carbamate is sourced from PubChem (CID 58648602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).