tert-butyl 2-[(S)-(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]morpholine-4-carboxylate

C20H29ClN2O6 — CID 66863138

IUPACtert-butyl 2-[(S)-(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]morpholine-4-carboxylate
SMILESCOC(=O)NCCO[C@@H](c1cccc(Cl)c1)C1CN(C(=O)OC(C)(C)C)CCO1
InChIInChI=1S/C20H29ClN2O6/c1-20(2,3)29-19(25)23-9-11-27-16(13-23)17(14-6-5-7-15(21)12-14)28-10-8-22-18(24)26-4/h5-7,12,16-17H,8-11,13H2,1-4H3,(H,22,24)/t16?,17-/m0/s1
InChIKeyQIJLDICVDVAADJ-DJNXLDHESA-N
MW428.91 g/mol
LogP3.39
Rot. Bonds6

About tert-butyl 2-[(S)-(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]morpholine-4-carboxylate

tert-butyl 2-[(S)-(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]morpholine-4-carboxylate (PubChem CID 66863138) has the molecular formula C20H29ClN2O6 and a molecular weight of 428.91 g/mol. Its IUPAC name is tert-butyl 2-[(S)-(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(S)-(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]morpholine-4-carboxylate
PubChem CID66863138
Molecular FormulaC20H29ClN2O6
Molecular Weight428.91 g/mol
Exact Mass428.17
IUPAC Nametert-butyl 2-[(S)-(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]morpholine-4-carboxylate
SMILESCOC(=O)NCCO[C@@H](c1cccc(Cl)c1)C1CN(C(=O)OC(C)(C)C)CCO1
InChIInChI=1S/C20H29ClN2O6/c1-20(2,3)29-19(25)23-9-11-27-16(13-23)17(14-6-5-7-15(21)12-14)28-10-8-22-18(24)26-4/h5-7,12,16-17H,8-11,13H2,1-4H3,(H,22,24)/t16?,17-/m0/s1
InChIKeyQIJLDICVDVAADJ-DJNXLDHESA-N
XLogP3.39
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.91
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[(S)-2-aminoethoxy-(3-chlorophenyl)methyl]morpholine-4-carboxylate
CID 66861475
tert-butyl 3-[(R)-(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]azepane-1-carboxylate
CID 68708683
methyl N-[2-[(R)-[(3R)-1-tert-butylpiperidin-3-yl]-(3-chlorophenyl)methoxy]ethyl]carbamate
CID 68857402
2-[(3-chlorophenyl)-[4-[[1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]morpholin-2-yl]methoxy]ethylcarbamic acid
CID 68709348
2-[(S)-(3-chlorophenyl)-[(2R)-4-[[(2S,3R)-1-cyclohexyl-3-hydroxy-4-(methylamino)butan-2-yl]carbamoyl]morpholin-2-yl]methoxy]ethylcarbamic acid
CID 69041579
butyl 3-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carboxylate
CID 89497232
methyl N-[2-[(3-chlorophenyl)-[1-[[5,5-dimethyl-1-(methylamino)hexan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
CID 72529638
tert-butyl 2-[(2-chloro-4-fluorophenoxy)-(3-fluorophenyl)methyl]morpholine-4-carboxylate
CID 72634623
tert-butyl (3R)-3-[(3-chlorophenyl)-[2-(ethylamino)-2-oxoethoxy]methyl]piperidine-1-carboxylate
CID 59201433
tert-butyl (2R)-2-[(R)-amino-(4-chloro-3-fluorophenyl)methyl]morpholine-4-carboxylate
CID 140626344
tert-butyl 2-[[2-(methoxymethyl)phenoxy]-phenylmethyl]morpholine-4-carboxylate
CID 68544973
methyl N-[2-[(3-chlorophenyl)-[(3R)-1-[[(1R,2R)-1-cyclopentyl-1-hydroxy-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
CID 68712609

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(S)-(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl 2-[(S)-(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]morpholine-4-carboxylate (CID 66863138) is tert-butyl 2-[(S)-(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-[(S)-(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 2-[(S)-(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]morpholine-4-carboxylate is COC(=O)NCCO[C@@H](c1cccc(Cl)c1)C1CN(C(=O)OC(C)(C)C)CCO1.
What is the InChIKey of tert-butyl 2-[(S)-(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]morpholine-4-carboxylate?
The InChIKey is QIJLDICVDVAADJ-DJNXLDHESA-N. The full InChI is InChI=1S/C20H29ClN2O6/c1-20(2,3)29-19(25)23-9-11-27-16(13-23)17(14-6-5-7-15(21)12-14)28-10-8-22-18(24)26-4/h5-7,12,16-17H,8-11,13H2,1-4H3,(H,22,24)/t16?,17-/m0/s1.
What are the key properties of tert-butyl 2-[(S)-(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]morpholine-4-carboxylate?
tert-butyl 2-[(S)-(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]morpholine-4-carboxylate has a molecular weight of 428.91 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(S)-(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]morpholine-4-carboxylate is sourced from PubChem (CID 66863138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).