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

C23H32BrN3O4 — CID 90675593

IUPACtert-butyl N-[[(3S)-1-[(2S)-1-[(2-bromophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H]1CCCN(C(=O)[C@@H]2CCC(=O)N2Cc2ccccc2Br)C1
InChIInChI=1S/C23H32BrN3O4/c1-23(2,3)31-22(30)25-13-16-7-6-12-26(14-16)21(29)19-10-11-20(28)27(19)15-17-8-4-5-9-18(17)24/h4-5,8-9,16,19H,6-7,10-15H2,1-3H3,(H,25,30)/t16-,19-/m0/s1
InChIKeyDRQWHPJEQZPMEG-LPHOPBHVSA-N
MW494.43 g/mol
LogP3.70
Rot. Bonds5

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

tert-butyl N-[[(3S)-1-[(2S)-1-[(2-bromophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate (PubChem CID 90675593) has the molecular formula C23H32BrN3O4 and a molecular weight of 494.43 g/mol. Its IUPAC name is tert-butyl N-[[(3S)-1-[(2S)-1-[(2-bromophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(3S)-1-[(2S)-1-[(2-bromophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate
PubChem CID90675593
Molecular FormulaC23H32BrN3O4
Molecular Weight494.43 g/mol
Exact Mass493.16
IUPAC Nametert-butyl N-[[(3S)-1-[(2S)-1-[(2-bromophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H]1CCCN(C(=O)[C@@H]2CCC(=O)N2Cc2ccccc2Br)C1
InChIInChI=1S/C23H32BrN3O4/c1-23(2,3)31-22(30)25-13-16-7-6-12-26(14-16)21(29)19-10-11-20(28)27(19)15-17-8-4-5-9-18(17)24/h4-5,8-9,16,19H,6-7,10-15H2,1-3H3,(H,25,30)/t16-,19-/m0/s1
InChIKeyDRQWHPJEQZPMEG-LPHOPBHVSA-N
XLogP3.70
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.43
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(S)-tert-butyl 2-(4-(((R)-1-((4-fluorobenzyl)amino)-3-methyl-1-oxobutan-2-yl)carbamoyl)piperidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 16402456
tert-butyl N-[[(3S)-1-[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate
CID 60143350
tert-butyl N-[[(3R)-1-[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate
CID 60151674
(S)-tert-butyl 2-(4-(((S)-1-((4-methylbenzyl)amino)-1-oxopropan-2-yl)carbamoyl)piperidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 16400778
tert-butyl N-[[1-[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate
CID 90675584
tert-butyl (2S)-2-[4-[[(2S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 46943320
(2S)-N-[(2-bromo-4-fluorophenyl)methyl]-1-methyl-5-oxopyrrolidine-2-carboxamide
CID 67458149
(2S)-N-[(2-bromophenyl)methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide
CID 67460094
tert-butyl 7-[(2S)-1-[(2-bromophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 122427895
tert-butyl N-[[1-[(2S)-1-[(4-bromophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate
CID 90675578
tert-butyl N-[[1-[(2S)-1-[(4-cyanophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]methyl]carbamate
CID 90675579
tert-butyl N-[[1-[(2S)-5-oxo-1-[(E)-3-phenylprop-2-enyl]pyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate
CID 90675580

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(3S)-1-[(2S)-1-[(2-bromophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(3S)-1-[(2S)-1-[(2-bromophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate (CID 90675593) is tert-butyl N-[[(3S)-1-[(2S)-1-[(2-bromophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(3S)-1-[(2S)-1-[(2-bromophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(3S)-1-[(2S)-1-[(2-bromophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate is CC(C)(C)OC(=O)NC[C@@H]1CCCN(C(=O)[C@@H]2CCC(=O)N2Cc2ccccc2Br)C1.
What is the InChIKey of tert-butyl N-[[(3S)-1-[(2S)-1-[(2-bromophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate?
The InChIKey is DRQWHPJEQZPMEG-LPHOPBHVSA-N. The full InChI is InChI=1S/C23H32BrN3O4/c1-23(2,3)31-22(30)25-13-16-7-6-12-26(14-16)21(29)19-10-11-20(28)27(19)15-17-8-4-5-9-18(17)24/h4-5,8-9,16,19H,6-7,10-15H2,1-3H3,(H,25,30)/t16-,19-/m0/s1.
What are the key properties of tert-butyl N-[[(3S)-1-[(2S)-1-[(2-bromophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate?
tert-butyl N-[[(3S)-1-[(2S)-1-[(2-bromophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate has a molecular weight of 494.43 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(3S)-1-[(2S)-1-[(2-bromophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate is sourced from PubChem (CID 90675593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).