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

C27H39N3O4 — CID 42597324

IUPACtert-butyl N-[(2S,3R)-3-hydroxy-4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1-phenylbutan-2-yl]carbamate
SMILESCOc1ccc(CN2CCN(C[C@@H](O)C(Cc3ccccc3)NC(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C27H39N3O4/c1-27(2,3)34-26(32)28-24(18-21-8-6-5-7-9-21)25(31)20-30-16-14-29(15-17-30)19-22-10-12-23(33-4)13-11-22/h5-13,24-25,31H,14-20H2,1-4H3,(H,28,32)/t24?,25-/m1/s1
InChIKeyUJPPZAVVBRYRPU-WUBHUQEYSA-N
MW469.63 g/mol
LogP3.31
Rot. Bonds9

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

tert-butyl N-[(2S,3R)-3-hydroxy-4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1-phenylbutan-2-yl]carbamate (PubChem CID 42597324) has the molecular formula C27H39N3O4 and a molecular weight of 469.63 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-3-hydroxy-4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R)-3-hydroxy-4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1-phenylbutan-2-yl]carbamate
PubChem CID42597324
Molecular FormulaC27H39N3O4
Molecular Weight469.63 g/mol
Exact Mass469.29
IUPAC Nametert-butyl N-[(2S,3R)-3-hydroxy-4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1-phenylbutan-2-yl]carbamate
SMILESCOc1ccc(CN2CCN(C[C@@H](O)C(Cc3ccccc3)NC(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C27H39N3O4/c1-27(2,3)34-26(32)28-24(18-21-8-6-5-7-9-21)25(31)20-30-16-14-29(15-17-30)19-22-10-12-23(33-4)13-11-22/h5-13,24-25,31H,14-20H2,1-4H3,(H,28,32)/t24?,25-/m1/s1
InChIKeyUJPPZAVVBRYRPU-WUBHUQEYSA-N
XLogP3.31
TPSA74.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.63
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-3-hydroxy-4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1-phenylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R)-3-hydroxy-4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1-phenylbutan-2-yl]carbamate (CID 42597324) is tert-butyl N-[(2S,3R)-3-hydroxy-4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R)-3-hydroxy-4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R)-3-hydroxy-4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1-phenylbutan-2-yl]carbamate is COc1ccc(CN2CCN(C[C@@H](O)C(Cc3ccccc3)NC(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl N-[(2S,3R)-3-hydroxy-4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1-phenylbutan-2-yl]carbamate?
The InChIKey is UJPPZAVVBRYRPU-WUBHUQEYSA-N. The full InChI is InChI=1S/C27H39N3O4/c1-27(2,3)34-26(32)28-24(18-21-8-6-5-7-9-21)25(31)20-30-16-14-29(15-17-30)19-22-10-12-23(33-4)13-11-22/h5-13,24-25,31H,14-20H2,1-4H3,(H,28,32)/t24?,25-/m1/s1.
What are the key properties of tert-butyl N-[(2S,3R)-3-hydroxy-4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1-phenylbutan-2-yl]carbamate?
tert-butyl N-[(2S,3R)-3-hydroxy-4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1-phenylbutan-2-yl]carbamate has a molecular weight of 469.63 g/mol, XLogP of 3.31, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R)-3-hydroxy-4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 42597324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).