tert-butyl N-[(2R)-1-(4-cyanophenyl)-4-morpholin-4-ylbutan-2-yl]carbamate

C20H29N3O3 — CID 129196903

IUPACtert-butyl N-[(2R)-1-(4-cyanophenyl)-4-morpholin-4-ylbutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCN1CCOCC1)Cc1ccc(C#N)cc1
InChIInChI=1S/C20H29N3O3/c1-20(2,3)26-19(24)22-18(8-9-23-10-12-25-13-11-23)14-16-4-6-17(15-21)7-5-16/h4-7,18H,8-14H2,1-3H3,(H,22,24)/t18-/m0/s1
InChIKeyXWDLIUNQTKPMBY-SFHVURJKSA-N
MW359.47 g/mol
LogP2.72
Rot. Bonds6

About tert-butyl N-[(2R)-1-(4-cyanophenyl)-4-morpholin-4-ylbutan-2-yl]carbamate

tert-butyl N-[(2R)-1-(4-cyanophenyl)-4-morpholin-4-ylbutan-2-yl]carbamate (PubChem CID 129196903) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-(4-cyanophenyl)-4-morpholin-4-ylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-(4-cyanophenyl)-4-morpholin-4-ylbutan-2-yl]carbamate
PubChem CID129196903
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Nametert-butyl N-[(2R)-1-(4-cyanophenyl)-4-morpholin-4-ylbutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCN1CCOCC1)Cc1ccc(C#N)cc1
InChIInChI=1S/C20H29N3O3/c1-20(2,3)26-19(24)22-18(8-9-23-10-12-25-13-11-23)14-16-4-6-17(15-21)7-5-16/h4-7,18H,8-14H2,1-3H3,(H,22,24)/t18-/m0/s1
InChIKeyXWDLIUNQTKPMBY-SFHVURJKSA-N
XLogP2.72
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-4-[4-(4-cyanophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-methylpiperazine-1-carboxylic acid
CID 139301037
tert-butyl N-[(2S)-1-(4-carbamoylphenyl)-3-hydroxypropan-2-yl]carbamate;tert-butyl N-[(2S)-1-(4-cyanophenyl)-3-hydroxypropan-2-yl]carbamate
CID 161149960
tert-butyl N-[1-(2-morpholin-4-ylethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 72811822
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-morpholin-4-ylbutanoate
CID 59414273
tert-butyl N-[(2S)-5-[4-(oxane-4-carbonyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamate
CID 58723482
tert-butyl N-[1-[[1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-4-morpholin-4-yl-1-oxobutan-2-yl]carbamate
CID 76528530
[1-(4-cyanophenyl)-4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)butan-2-yl]carbamic acid
CID 139301050
tert-butyl N-[1,2-bis(4-morpholin-4-ylphenyl)ethyl]carbamate
CID 68753649
tert-butyl N-[3-(4-cyanophenyl)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl]carbamate
CID 21070243
2-morpholin-4-ylethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70818235
tert-butyl N-[(1R)-1-(4-cyanophenyl)-2-phenylethyl]carbamate
CID 102141553
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-morpholin-4-ylpentanoic acid
CID 146596312

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-(4-cyanophenyl)-4-morpholin-4-ylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-(4-cyanophenyl)-4-morpholin-4-ylbutan-2-yl]carbamate (CID 129196903) is tert-butyl N-[(2R)-1-(4-cyanophenyl)-4-morpholin-4-ylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-(4-cyanophenyl)-4-morpholin-4-ylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-(4-cyanophenyl)-4-morpholin-4-ylbutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CCN1CCOCC1)Cc1ccc(C#N)cc1.
What is the InChIKey of tert-butyl N-[(2R)-1-(4-cyanophenyl)-4-morpholin-4-ylbutan-2-yl]carbamate?
The InChIKey is XWDLIUNQTKPMBY-SFHVURJKSA-N. The full InChI is InChI=1S/C20H29N3O3/c1-20(2,3)26-19(24)22-18(8-9-23-10-12-25-13-11-23)14-16-4-6-17(15-21)7-5-16/h4-7,18H,8-14H2,1-3H3,(H,22,24)/t18-/m0/s1.
What are the key properties of tert-butyl N-[(2R)-1-(4-cyanophenyl)-4-morpholin-4-ylbutan-2-yl]carbamate?
tert-butyl N-[(2R)-1-(4-cyanophenyl)-4-morpholin-4-ylbutan-2-yl]carbamate has a molecular weight of 359.47 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-(4-cyanophenyl)-4-morpholin-4-ylbutan-2-yl]carbamate is sourced from PubChem (CID 129196903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).