tert-butyl N-[1-[2-(4-morpholin-4-ylphenoxy)ethyl]piperidin-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate

C31H43N3O4 — CID 129279826

IUPACtert-butyl N-[1-[2-(4-morpholin-4-ylphenoxy)ethyl]piperidin-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)N(C1CCN(CCOc2ccc(N3CCOCC3)cc2)CC1)[C@@H]1C[C@H]1c1ccccc1
InChIInChI=1S/C31H43N3O4/c1-31(2,3)38-30(35)34(29-23-28(29)24-7-5-4-6-8-24)26-13-15-32(16-14-26)17-22-37-27-11-9-25(10-12-27)33-18-20-36-21-19-33/h4-12,26,28-29H,13-23H2,1-3H3/t28-,29+/m0/s1
InChIKeyZYWNVCMVWVMBEO-URLMMPGGSA-N
MW521.70 g/mol
LogP5.16
Rot. Bonds8

About tert-butyl N-[1-[2-(4-morpholin-4-ylphenoxy)ethyl]piperidin-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate

tert-butyl N-[1-[2-(4-morpholin-4-ylphenoxy)ethyl]piperidin-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate (PubChem CID 129279826) has the molecular formula C31H43N3O4 and a molecular weight of 521.70 g/mol. Its IUPAC name is tert-butyl N-[1-[2-(4-morpholin-4-ylphenoxy)ethyl]piperidin-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-(4-morpholin-4-ylphenoxy)ethyl]piperidin-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate
PubChem CID129279826
Molecular FormulaC31H43N3O4
Molecular Weight521.70 g/mol
Exact Mass521.33
IUPAC Nametert-butyl N-[1-[2-(4-morpholin-4-ylphenoxy)ethyl]piperidin-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)N(C1CCN(CCOc2ccc(N3CCOCC3)cc2)CC1)[C@@H]1C[C@H]1c1ccccc1
InChIInChI=1S/C31H43N3O4/c1-31(2,3)38-30(35)34(29-23-28(29)24-7-5-4-6-8-24)26-13-15-32(16-14-26)17-22-37-27-11-9-25(10-12-27)33-18-20-36-21-19-33/h4-12,26,28-29H,13-23H2,1-3H3/t28-,29+/m0/s1
InChIKeyZYWNVCMVWVMBEO-URLMMPGGSA-N
XLogP5.16
TPSA54.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.70
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-(2-aminoethyl)piperidin-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate
CID 129279853
tert-butyl N-[1-(1-morpholin-4-yl-1-oxopropan-2-yl)piperidin-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate
CID 129290819
tert-butyl N-[1-[3-(3-methylphenoxy)-2-oxopropyl]piperidin-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate
CID 134494162
tert-butyl N-[(2R)-2-phenylcyclopropyl]-N-piperidin-4-ylcarbamate
CID 166765265
1-[2-[4-(4-methylpiperazin-1-yl)phenoxy]ethyl]-N-[(1R,2S)-2-phenylcyclopropyl]piperidin-4-amine
CID 129280571
3-[4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]propanoic acid
CID 122641305
4-[2-[4-[[(1R,2R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]ethoxy]benzoic acid
CID 159855488
tert-butyl N-methyl-N-[2-[4-(4-propoxyphenyl)piperazin-1-yl]ethyl]carbamate
CID 167614379
tert-butyl (3S)-3-[4-(2-morpholin-4-ylethoxy)phenoxy]pyrrolidine-1-carboxylate
CID 165147867
4-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethyl]morpholine
CID 803266
tert-butyl N-[1-[3-(cyanomethyl)-1-sulfamoylazetidin-3-yl]piperidin-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate
CID 146423959
4-[2-(4-methylphenoxy)ethyl]morpholine;oxalic acid
CID 44827969

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-(4-morpholin-4-ylphenoxy)ethyl]piperidin-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-(4-morpholin-4-ylphenoxy)ethyl]piperidin-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate (CID 129279826) is tert-butyl N-[1-[2-(4-morpholin-4-ylphenoxy)ethyl]piperidin-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-(4-morpholin-4-ylphenoxy)ethyl]piperidin-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-(4-morpholin-4-ylphenoxy)ethyl]piperidin-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate is CC(C)(C)OC(=O)N(C1CCN(CCOc2ccc(N3CCOCC3)cc2)CC1)[C@@H]1C[C@H]1c1ccccc1.
What is the InChIKey of tert-butyl N-[1-[2-(4-morpholin-4-ylphenoxy)ethyl]piperidin-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate?
The InChIKey is ZYWNVCMVWVMBEO-URLMMPGGSA-N. The full InChI is InChI=1S/C31H43N3O4/c1-31(2,3)38-30(35)34(29-23-28(29)24-7-5-4-6-8-24)26-13-15-32(16-14-26)17-22-37-27-11-9-25(10-12-27)33-18-20-36-21-19-33/h4-12,26,28-29H,13-23H2,1-3H3/t28-,29+/m0/s1.
What are the key properties of tert-butyl N-[1-[2-(4-morpholin-4-ylphenoxy)ethyl]piperidin-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate?
tert-butyl N-[1-[2-(4-morpholin-4-ylphenoxy)ethyl]piperidin-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate has a molecular weight of 521.70 g/mol, XLogP of 5.16, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-(4-morpholin-4-ylphenoxy)ethyl]piperidin-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate is sourced from PubChem (CID 129279826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).