tert-butyl 3-[2-[2-(5-chlorothiophen-2-yl)ethylamino]propyl]morpholine-4-carboxylate

C18H29ClN2O3S — CID 113477378

IUPACtert-butyl 3-[2-[2-(5-chlorothiophen-2-yl)ethylamino]propyl]morpholine-4-carboxylate
SMILESCC(CC1COCCN1C(=O)OC(C)(C)C)NCCc1ccc(Cl)s1
InChIInChI=1S/C18H29ClN2O3S/c1-13(20-8-7-15-5-6-16(19)25-15)11-14-12-23-10-9-21(14)17(22)24-18(2,3)4/h5-6,13-14,20H,7-12H2,1-4H3
InChIKeyQBWSDPGMPDDGDJ-UHFFFAOYSA-N
MW388.96 g/mol
LogP3.95
Rot. Bonds6

About tert-butyl 3-[2-[2-(5-chlorothiophen-2-yl)ethylamino]propyl]morpholine-4-carboxylate

tert-butyl 3-[2-[2-(5-chlorothiophen-2-yl)ethylamino]propyl]morpholine-4-carboxylate (PubChem CID 113477378) has the molecular formula C18H29ClN2O3S and a molecular weight of 388.96 g/mol. Its IUPAC name is tert-butyl 3-[2-[2-(5-chlorothiophen-2-yl)ethylamino]propyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[2-(5-chlorothiophen-2-yl)ethylamino]propyl]morpholine-4-carboxylate
PubChem CID113477378
Molecular FormulaC18H29ClN2O3S
Molecular Weight388.96 g/mol
Exact Mass388.16
IUPAC Nametert-butyl 3-[2-[2-(5-chlorothiophen-2-yl)ethylamino]propyl]morpholine-4-carboxylate
SMILESCC(CC1COCCN1C(=O)OC(C)(C)C)NCCc1ccc(Cl)s1
InChIInChI=1S/C18H29ClN2O3S/c1-13(20-8-7-15-5-6-16(19)25-15)11-14-12-23-10-9-21(14)17(22)24-18(2,3)4/h5-6,13-14,20H,7-12H2,1-4H3
InChIKeyQBWSDPGMPDDGDJ-UHFFFAOYSA-N
XLogP3.95
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.96
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[2-(5-chlorothiophen-2-yl)ethylamino]propyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl 3-[2-[2-(5-chlorothiophen-2-yl)ethylamino]propyl]morpholine-4-carboxylate (CID 113477378) is tert-butyl 3-[2-[2-(5-chlorothiophen-2-yl)ethylamino]propyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[2-(5-chlorothiophen-2-yl)ethylamino]propyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[2-(5-chlorothiophen-2-yl)ethylamino]propyl]morpholine-4-carboxylate is CC(CC1COCCN1C(=O)OC(C)(C)C)NCCc1ccc(Cl)s1.
What is the InChIKey of tert-butyl 3-[2-[2-(5-chlorothiophen-2-yl)ethylamino]propyl]morpholine-4-carboxylate?
The InChIKey is QBWSDPGMPDDGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29ClN2O3S/c1-13(20-8-7-15-5-6-16(19)25-15)11-14-12-23-10-9-21(14)17(22)24-18(2,3)4/h5-6,13-14,20H,7-12H2,1-4H3.
What are the key properties of tert-butyl 3-[2-[2-(5-chlorothiophen-2-yl)ethylamino]propyl]morpholine-4-carboxylate?
tert-butyl 3-[2-[2-(5-chlorothiophen-2-yl)ethylamino]propyl]morpholine-4-carboxylate has a molecular weight of 388.96 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[2-(5-chlorothiophen-2-yl)ethylamino]propyl]morpholine-4-carboxylate is sourced from PubChem (CID 113477378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).