tert-butyl 4-[3-[[4-(2-hydroxyacetyl)phenyl]methyl-(morpholine-4-carbonyl)amino]phenyl]piperidine-1-carboxylate

C30H39N3O6 — CID 160874705

IUPACtert-butyl 4-[3-[[4-(2-hydroxyacetyl)phenyl]methyl-(morpholine-4-carbonyl)amino]phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cccc(N(Cc3ccc(C(=O)CO)cc3)C(=O)N3CCOCC3)c2)CC1
InChIInChI=1S/C30H39N3O6/c1-30(2,3)39-29(37)32-13-11-23(12-14-32)25-5-4-6-26(19-25)33(28(36)31-15-17-38-18-16-31)20-22-7-9-24(10-8-22)27(35)21-34/h4-10,19,23,34H,11-18,20-21H2,1-3H3
InChIKeySMFRPINMUJVYIA-UHFFFAOYSA-N
MW537.66 g/mol
LogP4.43
Rot. Bonds6

About tert-butyl 4-[3-[[4-(2-hydroxyacetyl)phenyl]methyl-(morpholine-4-carbonyl)amino]phenyl]piperidine-1-carboxylate

tert-butyl 4-[3-[[4-(2-hydroxyacetyl)phenyl]methyl-(morpholine-4-carbonyl)amino]phenyl]piperidine-1-carboxylate (PubChem CID 160874705) has the molecular formula C30H39N3O6 and a molecular weight of 537.66 g/mol. Its IUPAC name is tert-butyl 4-[3-[[4-(2-hydroxyacetyl)phenyl]methyl-(morpholine-4-carbonyl)amino]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[[4-(2-hydroxyacetyl)phenyl]methyl-(morpholine-4-carbonyl)amino]phenyl]piperidine-1-carboxylate
PubChem CID160874705
Molecular FormulaC30H39N3O6
Molecular Weight537.66 g/mol
Exact Mass537.28
IUPAC Nametert-butyl 4-[3-[[4-(2-hydroxyacetyl)phenyl]methyl-(morpholine-4-carbonyl)amino]phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cccc(N(Cc3ccc(C(=O)CO)cc3)C(=O)N3CCOCC3)c2)CC1
InChIInChI=1S/C30H39N3O6/c1-30(2,3)39-29(37)32-13-11-23(12-14-32)25-5-4-6-26(19-25)33(28(36)31-15-17-38-18-16-31)20-22-7-9-24(10-8-22)27(35)21-34/h4-10,19,23,34H,11-18,20-21H2,1-3H3
InChIKeySMFRPINMUJVYIA-UHFFFAOYSA-N
XLogP4.43
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.66
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[4-(2-hydroxyacetyl)phenyl]methyl]-N-[3-(oxan-4-yl)phenyl]morpholine-4-carboxamide
CID 158831966
N-[[4-(2-hydroxyacetyl)phenyl]methyl]-N-[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]morpholine-4-carboxamide
CID 147811359
tert-butyl 4-[4-[acetyl(benzyl)amino]phenyl]piperidine-1-carboxylate
CID 22179851
N-[[4-(2-hydroxyacetyl)phenyl]methyl]-N-[4-(3,4,5-trimethoxyphenyl)phenyl]morpholine-4-carboxamide
CID 149142775
tert-butyl 4-(N-benzylanilino)piperidine-1-carboxylate
CID 118798320
tert-butyl 3-[3-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylate
CID 57368635
tert-butyl 4-[3-[methyl-(6-oxopiperidin-3-yl)amino]phenyl]piperidine-1-carboxylate
CID 174362992
tert-butyl N-[3-[4-(3-methylphenyl)piperidine-1-carbonyl]phenyl]-N-(pyridin-4-ylmethyl)carbamate
CID 69028797
tert-butyl 4-(3-methylsulfonylphenyl)piperidine-1-carboxylate
CID 154721638
tert-butyl 4-(3-acetamidophenyl)piperidine-1-carboxylate
CID 22049422
tert-butyl 4-[3-(dimethylcarbamoyloxy)phenyl]piperidine-1-carboxylate
CID 140761652
tert-butyl 4-[3-[(4-methylsulfanylphenyl)methoxy]phenyl]piperidine-1-carboxylate
CID 143927612

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[4-(2-hydroxyacetyl)phenyl]methyl-(morpholine-4-carbonyl)amino]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[[4-(2-hydroxyacetyl)phenyl]methyl-(morpholine-4-carbonyl)amino]phenyl]piperidine-1-carboxylate (CID 160874705) is tert-butyl 4-[3-[[4-(2-hydroxyacetyl)phenyl]methyl-(morpholine-4-carbonyl)amino]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[[4-(2-hydroxyacetyl)phenyl]methyl-(morpholine-4-carbonyl)amino]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[[4-(2-hydroxyacetyl)phenyl]methyl-(morpholine-4-carbonyl)amino]phenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cccc(N(Cc3ccc(C(=O)CO)cc3)C(=O)N3CCOCC3)c2)CC1.
What is the InChIKey of tert-butyl 4-[3-[[4-(2-hydroxyacetyl)phenyl]methyl-(morpholine-4-carbonyl)amino]phenyl]piperidine-1-carboxylate?
The InChIKey is SMFRPINMUJVYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O6/c1-30(2,3)39-29(37)32-13-11-23(12-14-32)25-5-4-6-26(19-25)33(28(36)31-15-17-38-18-16-31)20-22-7-9-24(10-8-22)27(35)21-34/h4-10,19,23,34H,11-18,20-21H2,1-3H3.
What are the key properties of tert-butyl 4-[3-[[4-(2-hydroxyacetyl)phenyl]methyl-(morpholine-4-carbonyl)amino]phenyl]piperidine-1-carboxylate?
tert-butyl 4-[3-[[4-(2-hydroxyacetyl)phenyl]methyl-(morpholine-4-carbonyl)amino]phenyl]piperidine-1-carboxylate has a molecular weight of 537.66 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[[4-(2-hydroxyacetyl)phenyl]methyl-(morpholine-4-carbonyl)amino]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 160874705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).