tert-butyl N-[[(3S)-1-[4-(1,3-dioxoisoindol-2-yl)butyl]pyrrolidin-3-yl]methyl]carbamate

C22H31N3O4 — CID 54209894

IUPACtert-butyl N-[[(3S)-1-[4-(1,3-dioxoisoindol-2-yl)butyl]pyrrolidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H]1CCN(CCCCN2C(=O)c3ccccc3C2=O)C1
InChIInChI=1S/C22H31N3O4/c1-22(2,3)29-21(28)23-14-16-10-13-24(15-16)11-6-7-12-25-19(26)17-8-4-5-9-18(17)20(25)27/h4-5,8-9,16H,6-7,10-15H2,1-3H3,(H,23,28)/t16-/m0/s1
InChIKeyPVFGGHPMSUNWRY-INIZCTEOSA-N
MW401.51 g/mol
LogP2.91
Rot. Bonds7

About tert-butyl N-[[(3S)-1-[4-(1,3-dioxoisoindol-2-yl)butyl]pyrrolidin-3-yl]methyl]carbamate

tert-butyl N-[[(3S)-1-[4-(1,3-dioxoisoindol-2-yl)butyl]pyrrolidin-3-yl]methyl]carbamate (PubChem CID 54209894) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is tert-butyl N-[[(3S)-1-[4-(1,3-dioxoisoindol-2-yl)butyl]pyrrolidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(3S)-1-[4-(1,3-dioxoisoindol-2-yl)butyl]pyrrolidin-3-yl]methyl]carbamate
PubChem CID54209894
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Nametert-butyl N-[[(3S)-1-[4-(1,3-dioxoisoindol-2-yl)butyl]pyrrolidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H]1CCN(CCCCN2C(=O)c3ccccc3C2=O)C1
InChIInChI=1S/C22H31N3O4/c1-22(2,3)29-21(28)23-14-16-10-13-24(15-16)11-6-7-12-25-19(26)17-8-4-5-9-18(17)20(25)27/h4-5,8-9,16H,6-7,10-15H2,1-3H3,(H,23,28)/t16-/m0/s1
InChIKeyPVFGGHPMSUNWRY-INIZCTEOSA-N
XLogP2.91
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[[1-[4-(1,3-dioxoisoindol-2-yl)butyl]pyrrolidin-2-yl]methyl]carbamate
CID 162419836
2-[4-[3-(hydroxymethyl)pyrrolidin-1-yl]butyl]isoindole-1,3-dione
CID 111442706
tert-butyl N-[(1-propylpyrrolidin-3-yl)methyl]carbamate
CID 83981043
tert-butyl N-[[1-(2-hydroxyethyl)pyrrolidin-3-yl]methyl]carbamate
CID 66565988
tert-butyl N-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]carbamate
CID 70878490
tert-butyl N-[[(3R)-1-[5-(ethylcarbamoylamino)pentyl]pyrrolidin-3-yl]methyl]carbamate
CID 54146573
tert-butyl N-[2-[[1-[2-(1,3-dioxoisoindol-2-yl)acetyl]piperidin-4-yl]methylamino]-2-oxoethyl]carbamate
CID 108916401
tert-butyl N-[[1-[2-(propylamino)ethyl]pyrrolidin-3-yl]methyl]carbamate
CID 83963319
tert-butyl N-[[1-[2-(propan-2-ylamino)ethyl]pyrrolidin-3-yl]methyl]carbamate
CID 83963126
tert-butyl 4-[[4-[3-(1,3-dioxoisoindol-2-yl)propyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 171070828
tert-butyl N-[3-[[1-[2-(1,3-dioxoisoindol-2-yl)acetyl]piperidin-4-yl]methylamino]-3-oxopropyl]carbamate
CID 108919281
tert-butyl N-[[1-(9H-fluoren-9-yl)piperidin-3-yl]methyl]carbamate
CID 60588108

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(3S)-1-[4-(1,3-dioxoisoindol-2-yl)butyl]pyrrolidin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(3S)-1-[4-(1,3-dioxoisoindol-2-yl)butyl]pyrrolidin-3-yl]methyl]carbamate (CID 54209894) is tert-butyl N-[[(3S)-1-[4-(1,3-dioxoisoindol-2-yl)butyl]pyrrolidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(3S)-1-[4-(1,3-dioxoisoindol-2-yl)butyl]pyrrolidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(3S)-1-[4-(1,3-dioxoisoindol-2-yl)butyl]pyrrolidin-3-yl]methyl]carbamate is CC(C)(C)OC(=O)NC[C@@H]1CCN(CCCCN2C(=O)c3ccccc3C2=O)C1.
What is the InChIKey of tert-butyl N-[[(3S)-1-[4-(1,3-dioxoisoindol-2-yl)butyl]pyrrolidin-3-yl]methyl]carbamate?
The InChIKey is PVFGGHPMSUNWRY-INIZCTEOSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-22(2,3)29-21(28)23-14-16-10-13-24(15-16)11-6-7-12-25-19(26)17-8-4-5-9-18(17)20(25)27/h4-5,8-9,16H,6-7,10-15H2,1-3H3,(H,23,28)/t16-/m0/s1.
What are the key properties of tert-butyl N-[[(3S)-1-[4-(1,3-dioxoisoindol-2-yl)butyl]pyrrolidin-3-yl]methyl]carbamate?
tert-butyl N-[[(3S)-1-[4-(1,3-dioxoisoindol-2-yl)butyl]pyrrolidin-3-yl]methyl]carbamate has a molecular weight of 401.51 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(3S)-1-[4-(1,3-dioxoisoindol-2-yl)butyl]pyrrolidin-3-yl]methyl]carbamate is sourced from PubChem (CID 54209894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).