tert-butyl N-[(2S)-1-oxo-1-pyrrolidin-1-yl-3-(4-pyrrolidin-1-yl-3-pyridinyl)propan-2-yl]carbamate

C21H32N4O3 — CID 11211426

IUPACtert-butyl N-[(2S)-1-oxo-1-pyrrolidin-1-yl-3-(4-pyrrolidin-1-yl-3-pyridinyl)propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cnccc1N1CCCC1)C(=O)N1CCCC1
InChIInChI=1S/C21H32N4O3/c1-21(2,3)28-20(27)23-17(19(26)25-12-6-7-13-25)14-16-15-22-9-8-18(16)24-10-4-5-11-24/h8-9,15,17H,4-7,10-14H2,1-3H3,(H,23,27)/t17-/m0/s1
InChIKeySNZCEFAQIOYDSY-KRWDZBQOSA-N
MW388.51 g/mol
LogP2.74
Rot. Bonds5

About tert-butyl N-[(2S)-1-oxo-1-pyrrolidin-1-yl-3-(4-pyrrolidin-1-yl-3-pyridinyl)propan-2-yl]carbamate

tert-butyl N-[(2S)-1-oxo-1-pyrrolidin-1-yl-3-(4-pyrrolidin-1-yl-3-pyridinyl)propan-2-yl]carbamate (PubChem CID 11211426) has the molecular formula C21H32N4O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-oxo-1-pyrrolidin-1-yl-3-(4-pyrrolidin-1-yl-3-pyridinyl)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-oxo-1-pyrrolidin-1-yl-3-(4-pyrrolidin-1-yl-3-pyridinyl)propan-2-yl]carbamate
PubChem CID11211426
Molecular FormulaC21H32N4O3
Molecular Weight388.51 g/mol
Exact Mass388.25
IUPAC Nametert-butyl N-[(2S)-1-oxo-1-pyrrolidin-1-yl-3-(4-pyrrolidin-1-yl-3-pyridinyl)propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cnccc1N1CCCC1)C(=O)N1CCCC1
InChIInChI=1S/C21H32N4O3/c1-21(2,3)28-20(27)23-17(19(26)25-12-6-7-13-25)14-16-15-22-9-8-18(16)24-10-4-5-11-24/h8-9,15,17H,4-7,10-14H2,1-3H3,(H,23,27)/t17-/m0/s1
InChIKeySNZCEFAQIOYDSY-KRWDZBQOSA-N
XLogP2.74
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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tert-butyl N-[1-(4-acetylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
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tert-butyl N-[(2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
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tert-butyl N-[(2S)-1-oxo-3-phenyl-1-piperazin-1-ylpropan-2-yl]carbamate
CID 14308226
tert-butyl N-(1-hydroxy-3-oxo-1-pyridin-4-yl-3-pyrrolidin-1-ylpropan-2-yl)carbamate;hydrochloride
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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
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tert-butyl N-[1-oxo-4-(4-pyrimidin-2-ylphenyl)-1-pyrrolidin-1-ylbutan-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-[(2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxo-3-pyridin-2-ylpropan-2-yl]carbamate
CID 58651195
tert-butyl N-[4-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-oxo-1-pyrrolidin-1-yl-3-(4-pyrrolidin-1-yl-3-pyridinyl)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-oxo-1-pyrrolidin-1-yl-3-(4-pyrrolidin-1-yl-3-pyridinyl)propan-2-yl]carbamate (CID 11211426) is tert-butyl N-[(2S)-1-oxo-1-pyrrolidin-1-yl-3-(4-pyrrolidin-1-yl-3-pyridinyl)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-oxo-1-pyrrolidin-1-yl-3-(4-pyrrolidin-1-yl-3-pyridinyl)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-oxo-1-pyrrolidin-1-yl-3-(4-pyrrolidin-1-yl-3-pyridinyl)propan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1cnccc1N1CCCC1)C(=O)N1CCCC1.
What is the InChIKey of tert-butyl N-[(2S)-1-oxo-1-pyrrolidin-1-yl-3-(4-pyrrolidin-1-yl-3-pyridinyl)propan-2-yl]carbamate?
The InChIKey is SNZCEFAQIOYDSY-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H32N4O3/c1-21(2,3)28-20(27)23-17(19(26)25-12-6-7-13-25)14-16-15-22-9-8-18(16)24-10-4-5-11-24/h8-9,15,17H,4-7,10-14H2,1-3H3,(H,23,27)/t17-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-oxo-1-pyrrolidin-1-yl-3-(4-pyrrolidin-1-yl-3-pyridinyl)propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-oxo-1-pyrrolidin-1-yl-3-(4-pyrrolidin-1-yl-3-pyridinyl)propan-2-yl]carbamate has a molecular weight of 388.51 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-oxo-1-pyrrolidin-1-yl-3-(4-pyrrolidin-1-yl-3-pyridinyl)propan-2-yl]carbamate is sourced from PubChem (CID 11211426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).