tert-butyl 4-[2-[2-(2,2-dimethylpropyl)pyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate

C21H38N2O3 — CID 49048083

IUPACtert-butyl 4-[2-[2-(2,2-dimethylpropyl)pyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
SMILESCC(C)(C)CC1CCCN1C(=O)CC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H38N2O3/c1-20(2,3)15-17-8-7-11-23(17)18(24)14-16-9-12-22(13-10-16)19(25)26-21(4,5)6/h16-17H,7-15H2,1-6H3
InChIKeyNWGYMBISDZJDKS-UHFFFAOYSA-N
MW366.55 g/mol
LogP4.45
Rot. Bonds3

About tert-butyl 4-[2-[2-(2,2-dimethylpropyl)pyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[2-(2,2-dimethylpropyl)pyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate (PubChem CID 49048083) has the molecular formula C21H38N2O3 and a molecular weight of 366.55 g/mol. Its IUPAC name is tert-butyl 4-[2-[2-(2,2-dimethylpropyl)pyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[2-(2,2-dimethylpropyl)pyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
PubChem CID49048083
Molecular FormulaC21H38N2O3
Molecular Weight366.55 g/mol
Exact Mass366.29
IUPAC Nametert-butyl 4-[2-[2-(2,2-dimethylpropyl)pyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
SMILESCC(C)(C)CC1CCCN1C(=O)CC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H38N2O3/c1-20(2,3)15-17-8-7-11-23(17)18(24)14-16-9-12-22(13-10-16)19(25)26-21(4,5)6/h16-17H,7-15H2,1-6H3
InChIKeyNWGYMBISDZJDKS-UHFFFAOYSA-N
XLogP4.45
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.55
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]acetic acid
CID 53302291
tert-butyl (3S)-3-(2,2-dimethylpropyl)pyrrolidine-1-carboxylate
CID 164775419
tert-butyl 4-[2-[(2S)-2-(2-methylpropyl)piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
CID 71033381
methylcyclohexane;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid
CID 142873744
tert-butyl 4-(3-hydroxy-2-oxopropyl)piperidine-1-carboxylate
CID 90046892
tert-butyl (4S)-4-(hydroxymethyl)azepane-1-carboxylate
CID 86326135
tert-butyl 4-[(2E)-2-amino-2-hydroxyiminoethyl]piperidine-1-carboxylate
CID 83488593
tert-butyl 4-[2-(2-hydroxy-2-methylpiperidin-1-yl)-2-oxoethyl]piperidine-1-carboxylate
CID 11702866
tert-butyl 4-[2-(cyclopentylamino)-2-oxoethyl]piperidine-1-carboxylate
CID 172898653
tert-butyl 4-(ethylaminomethyl)piperidine-1-carboxylate
CID 53249196
tert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate
CID 58694772
tert-butyl 4-(2-aminopropyl)azepane-1-carboxylate
CID 83913153

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[2-(2,2-dimethylpropyl)pyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[2-(2,2-dimethylpropyl)pyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate (CID 49048083) is tert-butyl 4-[2-[2-(2,2-dimethylpropyl)pyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[2-(2,2-dimethylpropyl)pyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[2-(2,2-dimethylpropyl)pyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate is CC(C)(C)CC1CCCN1C(=O)CC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-[2-(2,2-dimethylpropyl)pyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate?
The InChIKey is NWGYMBISDZJDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N2O3/c1-20(2,3)15-17-8-7-11-23(17)18(24)14-16-9-12-22(13-10-16)19(25)26-21(4,5)6/h16-17H,7-15H2,1-6H3.
What are the key properties of tert-butyl 4-[2-[2-(2,2-dimethylpropyl)pyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[2-(2,2-dimethylpropyl)pyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate has a molecular weight of 366.55 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[2-(2,2-dimethylpropyl)pyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate is sourced from PubChem (CID 49048083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).