tert-butyl N-[1-[(2S)-2-hydroxy-3-(2-oxopyrrolidin-1-yl)propyl]piperidin-3-yl]carbamate

C17H31N3O4 — CID 122155596

IUPACtert-butyl N-[1-[(2S)-2-hydroxy-3-(2-oxopyrrolidin-1-yl)propyl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCN(C[C@H](O)CN2CCCC2=O)C1
InChIInChI=1S/C17H31N3O4/c1-17(2,3)24-16(23)18-13-6-4-8-19(10-13)11-14(21)12-20-9-5-7-15(20)22/h13-14,21H,4-12H2,1-3H3,(H,18,23)/t13?,14-/m0/s1
InChIKeyBBCVOSREXSCHIU-KZUDCZAMSA-N
MW341.45 g/mol
LogP0.96
Rot. Bonds5

About tert-butyl N-[1-[(2S)-2-hydroxy-3-(2-oxopyrrolidin-1-yl)propyl]piperidin-3-yl]carbamate

tert-butyl N-[1-[(2S)-2-hydroxy-3-(2-oxopyrrolidin-1-yl)propyl]piperidin-3-yl]carbamate (PubChem CID 122155596) has the molecular formula C17H31N3O4 and a molecular weight of 341.45 g/mol. Its IUPAC name is tert-butyl N-[1-[(2S)-2-hydroxy-3-(2-oxopyrrolidin-1-yl)propyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(2S)-2-hydroxy-3-(2-oxopyrrolidin-1-yl)propyl]piperidin-3-yl]carbamate
PubChem CID122155596
Molecular FormulaC17H31N3O4
Molecular Weight341.45 g/mol
Exact Mass341.23
IUPAC Nametert-butyl N-[1-[(2S)-2-hydroxy-3-(2-oxopyrrolidin-1-yl)propyl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCN(C[C@H](O)CN2CCCC2=O)C1
InChIInChI=1S/C17H31N3O4/c1-17(2,3)24-16(23)18-13-6-4-8-19(10-13)11-14(21)12-20-9-5-7-15(20)22/h13-14,21H,4-12H2,1-3H3,(H,18,23)/t13?,14-/m0/s1
InChIKeyBBCVOSREXSCHIU-KZUDCZAMSA-N
XLogP0.96
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(3R)-1-(2-hydroxy-2-methylpropyl)piperidin-3-yl]carbamate
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tert-butyl N-[1-(2-methylpropyl)pyrrolidin-3-yl]carbamate
CID 75993976
methyl-methylidene-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]phosphanium
CID 90806359
1-[2-hydroxy-3-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propyl]pyrrolidin-2-one
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8-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]octanoic acid
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tert-butyl N-(1-propan-2-ylpiperidin-3-yl)carbamate
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tert-butyl N-[1-[2-hydroxy-2-(4-methylphenyl)ethyl]pyrrolidin-3-yl]carbamate
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tert-butyl N-(1-hydroxyazepan-3-yl)carbamate
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tert-butyl N-[(3R)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidin-3-yl]carbamate
CID 176898296
tert-butyl N-[(3R)-1-[(4-bromo-3,5-dimethylphenyl)methyl]piperidin-3-yl]carbamate
CID 170919239
tert-butyl N-[1-[(2-hydroxy-4,5-dimethylphenyl)methyl]piperidin-3-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(2S)-2-hydroxy-3-(2-oxopyrrolidin-1-yl)propyl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(2S)-2-hydroxy-3-(2-oxopyrrolidin-1-yl)propyl]piperidin-3-yl]carbamate (CID 122155596) is tert-butyl N-[1-[(2S)-2-hydroxy-3-(2-oxopyrrolidin-1-yl)propyl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(2S)-2-hydroxy-3-(2-oxopyrrolidin-1-yl)propyl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(2S)-2-hydroxy-3-(2-oxopyrrolidin-1-yl)propyl]piperidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CCCN(C[C@H](O)CN2CCCC2=O)C1.
What is the InChIKey of tert-butyl N-[1-[(2S)-2-hydroxy-3-(2-oxopyrrolidin-1-yl)propyl]piperidin-3-yl]carbamate?
The InChIKey is BBCVOSREXSCHIU-KZUDCZAMSA-N. The full InChI is InChI=1S/C17H31N3O4/c1-17(2,3)24-16(23)18-13-6-4-8-19(10-13)11-14(21)12-20-9-5-7-15(20)22/h13-14,21H,4-12H2,1-3H3,(H,18,23)/t13?,14-/m0/s1.
What are the key properties of tert-butyl N-[1-[(2S)-2-hydroxy-3-(2-oxopyrrolidin-1-yl)propyl]piperidin-3-yl]carbamate?
tert-butyl N-[1-[(2S)-2-hydroxy-3-(2-oxopyrrolidin-1-yl)propyl]piperidin-3-yl]carbamate has a molecular weight of 341.45 g/mol, XLogP of 0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(2S)-2-hydroxy-3-(2-oxopyrrolidin-1-yl)propyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 122155596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).