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

C22H31N3O4 — CID 162419836

IUPACtert-butyl N-[[1-[4-(1,3-dioxoisoindol-2-yl)butyl]pyrrolidin-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCCN1CCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H31N3O4/c1-22(2,3)29-21(28)23-15-16-9-8-13-24(16)12-6-7-14-25-19(26)17-10-4-5-11-18(17)20(25)27/h4-5,10-11,16H,6-9,12-15H2,1-3H3,(H,23,28)
InChIKeyQHTYYRRZZZTROE-UHFFFAOYSA-N
MW401.51 g/mol
LogP3.05
Rot. Bonds7

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

tert-butyl N-[[1-[4-(1,3-dioxoisoindol-2-yl)butyl]pyrrolidin-2-yl]methyl]carbamate (PubChem CID 162419836) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is tert-butyl N-[[1-[4-(1,3-dioxoisoindol-2-yl)butyl]pyrrolidin-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[4-(1,3-dioxoisoindol-2-yl)butyl]pyrrolidin-2-yl]methyl]carbamate
PubChem CID162419836
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Nametert-butyl N-[[1-[4-(1,3-dioxoisoindol-2-yl)butyl]pyrrolidin-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCCN1CCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H31N3O4/c1-22(2,3)29-21(28)23-15-16-9-8-13-24(16)12-6-7-14-25-19(26)17-10-4-5-11-18(17)20(25)27/h4-5,10-11,16H,6-9,12-15H2,1-3H3,(H,23,28)
InChIKeyQHTYYRRZZZTROE-UHFFFAOYSA-N
XLogP3.05
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 ≤ 53.05
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[[(3S)-1-[4-(1,3-dioxoisoindol-2-yl)butyl]pyrrolidin-3-yl]methyl]carbamate
CID 54209894
2-[4-[2-(aminomethyl)pyrrolidin-1-yl]butyl]isoindole-1,3-dione
CID 164916956
2-[3-[2-(hydroxymethyl)pyrrolidin-1-yl]propyl]isoindole-1,3-dione
CID 72694161
methyl 2-[(2R)-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]pyrrolidin-2-yl]acetate
CID 124613957
tert-butyl N-[[1-(2-methoxyethyl)piperidin-2-yl]methyl]carbamate
CID 60606736
tert-butyl N-[[(2R)-1-[2-(furan-2-yl)-2-oxoethyl]pyrrolidin-2-yl]methyl]carbamate
CID 97174574
tert-butyl N-[[1-[(4-chlorophenyl)methyl]piperidin-2-yl]methyl]carbamate
CID 83982523
tert-butyl N-[2-[[1-[2-(1,3-dioxoisoindol-2-yl)acetyl]piperidin-4-yl]methylamino]-2-oxoethyl]carbamate
CID 108916401
tert-butyl N-[[(2S)-1-pent-3-ynylpiperidin-2-yl]methyl]carbamate
CID 97308407
2-[(2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]acetic acid
CID 96553784
tert-butyl N-[3-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]anilino]-3-oxopropyl]carbamate
CID 108920274
2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;2-propylisoindole-1,3-dione
CID 177146096

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[4-(1,3-dioxoisoindol-2-yl)butyl]pyrrolidin-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[4-(1,3-dioxoisoindol-2-yl)butyl]pyrrolidin-2-yl]methyl]carbamate (CID 162419836) is tert-butyl N-[[1-[4-(1,3-dioxoisoindol-2-yl)butyl]pyrrolidin-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[4-(1,3-dioxoisoindol-2-yl)butyl]pyrrolidin-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[4-(1,3-dioxoisoindol-2-yl)butyl]pyrrolidin-2-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCCN1CCCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of tert-butyl N-[[1-[4-(1,3-dioxoisoindol-2-yl)butyl]pyrrolidin-2-yl]methyl]carbamate?
The InChIKey is QHTYYRRZZZTROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-22(2,3)29-21(28)23-15-16-9-8-13-24(16)12-6-7-14-25-19(26)17-10-4-5-11-18(17)20(25)27/h4-5,10-11,16H,6-9,12-15H2,1-3H3,(H,23,28).
What are the key properties of tert-butyl N-[[1-[4-(1,3-dioxoisoindol-2-yl)butyl]pyrrolidin-2-yl]methyl]carbamate?
tert-butyl N-[[1-[4-(1,3-dioxoisoindol-2-yl)butyl]pyrrolidin-2-yl]methyl]carbamate has a molecular weight of 401.51 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[4-(1,3-dioxoisoindol-2-yl)butyl]pyrrolidin-2-yl]methyl]carbamate is sourced from PubChem (CID 162419836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).