tert-butyl N-[[1-[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate

C24H35N3O4 — CID 90675584

IUPACtert-butyl N-[[1-[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate
SMILESCc1ccc(CN2C(=O)CC[C@H]2C(=O)N2CCCC(CNC(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C24H35N3O4/c1-17-7-9-18(10-8-17)16-27-20(11-12-21(27)28)22(29)26-13-5-6-19(15-26)14-25-23(30)31-24(2,3)4/h7-10,19-20H,5-6,11-16H2,1-4H3,(H,25,30)/t19?,20-/m0/s1
InChIKeyLTZYXGIVMZPRBX-ANYOKISRSA-N
MW429.56 g/mol
LogP3.25
Rot. Bonds5

About tert-butyl N-[[1-[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate

tert-butyl N-[[1-[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate (PubChem CID 90675584) has the molecular formula C24H35N3O4 and a molecular weight of 429.56 g/mol. Its IUPAC name is tert-butyl N-[[1-[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate
PubChem CID90675584
Molecular FormulaC24H35N3O4
Molecular Weight429.56 g/mol
Exact Mass429.26
IUPAC Nametert-butyl N-[[1-[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate
SMILESCc1ccc(CN2C(=O)CC[C@H]2C(=O)N2CCCC(CNC(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C24H35N3O4/c1-17-7-9-18(10-8-17)16-27-20(11-12-21(27)28)22(29)26-13-5-6-19(15-26)14-25-23(30)31-24(2,3)4/h7-10,19-20H,5-6,11-16H2,1-4H3,(H,25,30)/t19?,20-/m0/s1
InChIKeyLTZYXGIVMZPRBX-ANYOKISRSA-N
XLogP3.25
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate (CID 90675584) is tert-butyl N-[[1-[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate is Cc1ccc(CN2C(=O)CC[C@H]2C(=O)N2CCCC(CNC(=O)OC(C)(C)C)C2)cc1.
What is the InChIKey of tert-butyl N-[[1-[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate?
The InChIKey is LTZYXGIVMZPRBX-ANYOKISRSA-N. The full InChI is InChI=1S/C24H35N3O4/c1-17-7-9-18(10-8-17)16-27-20(11-12-21(27)28)22(29)26-13-5-6-19(15-26)14-25-23(30)31-24(2,3)4/h7-10,19-20H,5-6,11-16H2,1-4H3,(H,25,30)/t19?,20-/m0/s1.
What are the key properties of tert-butyl N-[[1-[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate?
tert-butyl N-[[1-[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate has a molecular weight of 429.56 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate is sourced from PubChem (CID 90675584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).