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

C23H32BrN3O4 — CID 90675594

IUPACtert-butyl N-[[(3S)-1-[(2S)-1-[(4-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)N2Cc2ccc(Br)cc2)C1
InChIInChI=1S/C23H32BrN3O4/c1-23(2,3)31-22(30)25-13-17-5-4-12-26(14-17)21(29)19-10-11-20(28)27(19)15-16-6-8-18(24)9-7-16/h6-9,17,19H,4-5,10-15H2,1-3H3,(H,25,30)/t17-,19-/m0/s1
InChIKeyQDUKGWVHMKXBCW-HKUYNNGSSA-N
MW494.43 g/mol
LogP3.70
Rot. Bonds5

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

tert-butyl N-[[(3S)-1-[(2S)-1-[(4-bromophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate (PubChem CID 90675594) 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-[(4-bromophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(3S)-1-[(2S)-1-[(4-bromophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate
PubChem CID90675594
Molecular FormulaC23H32BrN3O4
Molecular Weight494.43 g/mol
Exact Mass493.16
IUPAC Nametert-butyl N-[[(3S)-1-[(2S)-1-[(4-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)N2Cc2ccc(Br)cc2)C1
InChIInChI=1S/C23H32BrN3O4/c1-23(2,3)31-22(30)25-13-17-5-4-12-26(14-17)21(29)19-10-11-20(28)27(19)15-16-6-8-18(24)9-7-16/h6-9,17,19H,4-5,10-15H2,1-3H3,(H,25,30)/t17-,19-/m0/s1
InChIKeyQDUKGWVHMKXBCW-HKUYNNGSSA-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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(3S)-1-[(2S)-1-[(4-bromophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(3S)-1-[(2S)-1-[(4-bromophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate (CID 90675594) is tert-butyl N-[[(3S)-1-[(2S)-1-[(4-bromophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(3S)-1-[(2S)-1-[(4-bromophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(3S)-1-[(2S)-1-[(4-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)N2Cc2ccc(Br)cc2)C1.
What is the InChIKey of tert-butyl N-[[(3S)-1-[(2S)-1-[(4-bromophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate?
The InChIKey is QDUKGWVHMKXBCW-HKUYNNGSSA-N. The full InChI is InChI=1S/C23H32BrN3O4/c1-23(2,3)31-22(30)25-13-17-5-4-12-26(14-17)21(29)19-10-11-20(28)27(19)15-16-6-8-18(24)9-7-16/h6-9,17,19H,4-5,10-15H2,1-3H3,(H,25,30)/t17-,19-/m0/s1.
What are the key properties of tert-butyl N-[[(3S)-1-[(2S)-1-[(4-bromophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate?
tert-butyl N-[[(3S)-1-[(2S)-1-[(4-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-[(4-bromophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate is sourced from PubChem (CID 90675594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).