tert-butyl N-[[(3S)-1-[2-(2-adamantyl)acetyl]pyrrolidin-3-yl]methyl]carbamate

C22H36N2O3 — CID 58254849

IUPACtert-butyl N-[[(3S)-1-[2-(2-adamantyl)acetyl]pyrrolidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H]1CCN(C(=O)CC2C3CC4CC(C3)CC2C4)C1
InChIInChI=1S/C22H36N2O3/c1-22(2,3)27-21(26)23-12-14-4-5-24(13-14)20(25)11-19-17-7-15-6-16(9-17)10-18(19)8-15/h14-19H,4-13H2,1-3H3,(H,23,26)/t14-,15?,16?,17?,18?,19?/m0/s1
InChIKeyGAXDJGZCQZTLKU-QWEMWOLJSA-N
MW376.54 g/mol
LogP3.82
Rot. Bonds4

About tert-butyl N-[[(3S)-1-[2-(2-adamantyl)acetyl]pyrrolidin-3-yl]methyl]carbamate

tert-butyl N-[[(3S)-1-[2-(2-adamantyl)acetyl]pyrrolidin-3-yl]methyl]carbamate (PubChem CID 58254849) has the molecular formula C22H36N2O3 and a molecular weight of 376.54 g/mol. Its IUPAC name is tert-butyl N-[[(3S)-1-[2-(2-adamantyl)acetyl]pyrrolidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(3S)-1-[2-(2-adamantyl)acetyl]pyrrolidin-3-yl]methyl]carbamate
PubChem CID58254849
Molecular FormulaC22H36N2O3
Molecular Weight376.54 g/mol
Exact Mass376.27
IUPAC Nametert-butyl N-[[(3S)-1-[2-(2-adamantyl)acetyl]pyrrolidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H]1CCN(C(=O)CC2C3CC4CC(C3)CC2C4)C1
InChIInChI=1S/C22H36N2O3/c1-22(2,3)27-21(26)23-12-14-4-5-24(13-14)20(25)11-19-17-7-15-6-16(9-17)10-18(19)8-15/h14-19H,4-13H2,1-3H3,(H,23,26)/t14-,15?,16?,17?,18?,19?/m0/s1
InChIKeyGAXDJGZCQZTLKU-QWEMWOLJSA-N
XLogP3.82
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.54
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[[1-(2-adamantylcarbamoyl)pyrrolidin-3-yl]methyl]carbamate
CID 77483874
tert-butyl N-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]methyl]carbamate
CID 178119540
tert-butyl N-[(1-acetylpyrrolidin-3-yl)methyl]carbamate
CID 86648179
methyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate
CID 170984745
tert-butyl N-[[1-[2-(oxetan-3-yl)acetyl]piperidin-4-yl]methyl]carbamate
CID 142459312
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-ethylsulfonylpiperidin-4-yl)methyl]carbamate
CID 53256443
tert-butyl N-[[1-(2-hydroxyethyl)pyrrolidin-3-yl]methyl]carbamate
CID 66565988
tert-butyl N-[(1-propylpyrrolidin-3-yl)methyl]carbamate
CID 83981043
2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]acetic acid
CID 66566396

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(3S)-1-[2-(2-adamantyl)acetyl]pyrrolidin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(3S)-1-[2-(2-adamantyl)acetyl]pyrrolidin-3-yl]methyl]carbamate (CID 58254849) is tert-butyl N-[[(3S)-1-[2-(2-adamantyl)acetyl]pyrrolidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(3S)-1-[2-(2-adamantyl)acetyl]pyrrolidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(3S)-1-[2-(2-adamantyl)acetyl]pyrrolidin-3-yl]methyl]carbamate is CC(C)(C)OC(=O)NC[C@@H]1CCN(C(=O)CC2C3CC4CC(C3)CC2C4)C1.
What is the InChIKey of tert-butyl N-[[(3S)-1-[2-(2-adamantyl)acetyl]pyrrolidin-3-yl]methyl]carbamate?
The InChIKey is GAXDJGZCQZTLKU-QWEMWOLJSA-N. The full InChI is InChI=1S/C22H36N2O3/c1-22(2,3)27-21(26)23-12-14-4-5-24(13-14)20(25)11-19-17-7-15-6-16(9-17)10-18(19)8-15/h14-19H,4-13H2,1-3H3,(H,23,26)/t14-,15?,16?,17?,18?,19?/m0/s1.
What are the key properties of tert-butyl N-[[(3S)-1-[2-(2-adamantyl)acetyl]pyrrolidin-3-yl]methyl]carbamate?
tert-butyl N-[[(3S)-1-[2-(2-adamantyl)acetyl]pyrrolidin-3-yl]methyl]carbamate has a molecular weight of 376.54 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(3S)-1-[2-(2-adamantyl)acetyl]pyrrolidin-3-yl]methyl]carbamate is sourced from PubChem (CID 58254849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).