tert-butyl N-[(1-acetylpyrrolidin-3-yl)methyl]carbamate

C12H22N2O3 — CID 86648179

IUPACtert-butyl N-[(1-acetylpyrrolidin-3-yl)methyl]carbamate
SMILESCC(=O)N1CCC(CNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H22N2O3/c1-9(15)14-6-5-10(8-14)7-13-11(16)17-12(2,3)4/h10H,5-8H2,1-4H3,(H,13,16)
InChIKeySPFUWKHYSYWVKT-UHFFFAOYSA-N
MW242.32 g/mol
LogP1.38
Rot. Bonds2

About tert-butyl N-[(1-acetylpyrrolidin-3-yl)methyl]carbamate

tert-butyl N-[(1-acetylpyrrolidin-3-yl)methyl]carbamate (PubChem CID 86648179) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is tert-butyl N-[(1-acetylpyrrolidin-3-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1-acetylpyrrolidin-3-yl)methyl]carbamate
PubChem CID86648179
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Nametert-butyl N-[(1-acetylpyrrolidin-3-yl)methyl]carbamate
SMILESCC(=O)N1CCC(CNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H22N2O3/c1-9(15)14-6-5-10(8-14)7-13-11(16)17-12(2,3)4/h10H,5-8H2,1-4H3,(H,13,16)
InChIKeySPFUWKHYSYWVKT-UHFFFAOYSA-N
XLogP1.38
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate
CID 170984745
tert-butyl N-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]methyl]carbamate
CID 178119540
tert-butyl N-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]carbamate
CID 70878490
methyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidine-1-carboxylate
CID 141463922
tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
CID 22668023
tert-butyl N-[[1-(2-adamantylcarbamoyl)pyrrolidin-3-yl]methyl]carbamate
CID 77483874
tert-butyl N-[[(3S)-1-[2-(2-adamantyl)acetyl]pyrrolidin-3-yl]methyl]carbamate
CID 58254849
2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]acetic acid
CID 66566396
tert-butyl N-[2-[(1-acetylpiperidin-4-yl)methoxy]ethyl]carbamate
CID 176845406
tert-butyl N-[[1-(2-hydroxyethyl)pyrrolidin-3-yl]methyl]carbamate
CID 66565988
tert-butyl N-[(1-propylpyrrolidin-3-yl)methyl]carbamate
CID 83981043
tert-butyl N-[[(3R)-1-(2-hydroxy-2-methylpropyl)pyrrolidin-3-yl]methyl]carbamate
CID 124606498

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1-acetylpyrrolidin-3-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(1-acetylpyrrolidin-3-yl)methyl]carbamate (CID 86648179) is tert-butyl N-[(1-acetylpyrrolidin-3-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1-acetylpyrrolidin-3-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(1-acetylpyrrolidin-3-yl)methyl]carbamate is CC(=O)N1CCC(CNC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[(1-acetylpyrrolidin-3-yl)methyl]carbamate?
The InChIKey is SPFUWKHYSYWVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-9(15)14-6-5-10(8-14)7-13-11(16)17-12(2,3)4/h10H,5-8H2,1-4H3,(H,13,16).
What are the key properties of tert-butyl N-[(1-acetylpyrrolidin-3-yl)methyl]carbamate?
tert-butyl N-[(1-acetylpyrrolidin-3-yl)methyl]carbamate has a molecular weight of 242.32 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1-acetylpyrrolidin-3-yl)methyl]carbamate is sourced from PubChem (CID 86648179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).