tert-butyl N-[(2S,3R)-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C26H36ClN3O3 — CID 42597079

IUPACtert-butyl N-[(2S,3R)-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)[C@H](O)CN1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H36ClN3O3/c1-26(2,3)33-25(32)28-23(17-20-7-5-4-6-8-20)24(31)19-30-15-13-29(14-16-30)18-21-9-11-22(27)12-10-21/h4-12,23-24,31H,13-19H2,1-3H3,(H,28,32)/t23?,24-/m1/s1
InChIKeySATKTLBOFMUERI-XMMISQBUSA-N
MW474.05 g/mol
LogP3.95
Rot. Bonds8

About tert-butyl N-[(2S,3R)-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate

tert-butyl N-[(2S,3R)-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 42597079) has the molecular formula C26H36ClN3O3 and a molecular weight of 474.05 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R)-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
PubChem CID42597079
Molecular FormulaC26H36ClN3O3
Molecular Weight474.05 g/mol
Exact Mass473.24
IUPAC Nametert-butyl N-[(2S,3R)-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)[C@H](O)CN1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H36ClN3O3/c1-26(2,3)33-25(32)28-23(17-20-7-5-4-6-8-20)24(31)19-30-15-13-29(14-16-30)18-21-9-11-22(27)12-10-21/h4-12,23-24,31H,13-19H2,1-3H3,(H,28,32)/t23?,24-/m1/s1
InChIKeySATKTLBOFMUERI-XMMISQBUSA-N
XLogP3.95
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.05
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R)-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 42597079) is tert-butyl N-[(2S,3R)-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R)-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R)-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate is CC(C)(C)OC(=O)NC(Cc1ccccc1)[C@H](O)CN1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of tert-butyl N-[(2S,3R)-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The InChIKey is SATKTLBOFMUERI-XMMISQBUSA-N. The full InChI is InChI=1S/C26H36ClN3O3/c1-26(2,3)33-25(32)28-23(17-20-7-5-4-6-8-20)24(31)19-30-15-13-29(14-16-30)18-21-9-11-22(27)12-10-21/h4-12,23-24,31H,13-19H2,1-3H3,(H,28,32)/t23?,24-/m1/s1.
What are the key properties of tert-butyl N-[(2S,3R)-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
tert-butyl N-[(2S,3R)-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 474.05 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R)-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 42597079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).