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

C24H32N4O4 — CID 90675579

IUPACtert-butyl N-[[1-[(2S)-1-[(4-cyanophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCN(C(=O)[C@@H]2CCC(=O)N2Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C24H32N4O4/c1-24(2,3)32-23(31)26-15-18-10-12-27(13-11-18)22(30)20-8-9-21(29)28(20)16-19-6-4-17(14-25)5-7-19/h4-7,18,20H,8-13,15-16H2,1-3H3,(H,26,31)/t20-/m0/s1
InChIKeyQBHFSNMEZRVKNP-FQEVSTJZSA-N
MW440.54 g/mol
LogP2.81
Rot. Bonds5

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

tert-butyl N-[[1-[(2S)-1-[(4-cyanophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]methyl]carbamate (PubChem CID 90675579) has the molecular formula C24H32N4O4 and a molecular weight of 440.54 g/mol. Its IUPAC name is tert-butyl N-[[1-[(2S)-1-[(4-cyanophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[(2S)-1-[(4-cyanophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]methyl]carbamate
PubChem CID90675579
Molecular FormulaC24H32N4O4
Molecular Weight440.54 g/mol
Exact Mass440.24
IUPAC Nametert-butyl N-[[1-[(2S)-1-[(4-cyanophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCN(C(=O)[C@@H]2CCC(=O)N2Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C24H32N4O4/c1-24(2,3)32-23(31)26-15-18-10-12-27(13-11-18)22(30)20-8-9-21(29)28(20)16-19-6-4-17(14-25)5-7-19/h4-7,18,20H,8-13,15-16H2,1-3H3,(H,26,31)/t20-/m0/s1
InChIKeyQBHFSNMEZRVKNP-FQEVSTJZSA-N
XLogP2.81
TPSA102.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[(2S)-1-[(4-cyanophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[(2S)-1-[(4-cyanophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]methyl]carbamate (CID 90675579) is tert-butyl N-[[1-[(2S)-1-[(4-cyanophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[(2S)-1-[(4-cyanophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[(2S)-1-[(4-cyanophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCN(C(=O)[C@@H]2CCC(=O)N2Cc2ccc(C#N)cc2)CC1.
What is the InChIKey of tert-butyl N-[[1-[(2S)-1-[(4-cyanophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]methyl]carbamate?
The InChIKey is QBHFSNMEZRVKNP-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H32N4O4/c1-24(2,3)32-23(31)26-15-18-10-12-27(13-11-18)22(30)20-8-9-21(29)28(20)16-19-6-4-17(14-25)5-7-19/h4-7,18,20H,8-13,15-16H2,1-3H3,(H,26,31)/t20-/m0/s1.
What are the key properties of tert-butyl N-[[1-[(2S)-1-[(4-cyanophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]methyl]carbamate?
tert-butyl N-[[1-[(2S)-1-[(4-cyanophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]methyl]carbamate has a molecular weight of 440.54 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[(2S)-1-[(4-cyanophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 90675579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).