tert-butyl N-[1-[[3-cyano-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methoxy]propan-2-yl]carbamate

C21H31N3O5 — CID 167100847

IUPACtert-butyl N-[1-[[3-cyano-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methoxy]propan-2-yl]carbamate
SMILESCC(COCc1cc(C#N)cc(NC(=O)OC(C)(C)C)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H31N3O5/c1-14(23-18(25)28-20(2,3)4)12-27-13-16-8-15(11-22)9-17(10-16)24-19(26)29-21(5,6)7/h8-10,14H,12-13H2,1-7H3,(H,23,25)(H,24,26)
InChIKeyFLMIJFNUMUAAKV-UHFFFAOYSA-N
MW405.50 g/mol
LogP4.34
Rot. Bonds6

About tert-butyl N-[1-[[3-cyano-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methoxy]propan-2-yl]carbamate

tert-butyl N-[1-[[3-cyano-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methoxy]propan-2-yl]carbamate (PubChem CID 167100847) has the molecular formula C21H31N3O5 and a molecular weight of 405.50 g/mol. Its IUPAC name is tert-butyl N-[1-[[3-cyano-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methoxy]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[3-cyano-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methoxy]propan-2-yl]carbamate
PubChem CID167100847
Molecular FormulaC21H31N3O5
Molecular Weight405.50 g/mol
Exact Mass405.23
IUPAC Nametert-butyl N-[1-[[3-cyano-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methoxy]propan-2-yl]carbamate
SMILESCC(COCc1cc(C#N)cc(NC(=O)OC(C)(C)C)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H31N3O5/c1-14(23-18(25)28-20(2,3)4)12-27-13-16-8-15(11-22)9-17(10-16)24-19(26)29-21(5,6)7/h8-10,14H,12-13H2,1-7H3,(H,23,25)(H,24,26)
InChIKeyFLMIJFNUMUAAKV-UHFFFAOYSA-N
XLogP4.34
TPSA109.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[1-[[3-cyano-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methoxy]propan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-(3-tert-butyl-5-cyanophenyl)carbamate
CID 58902321
tert-butyl N-[(2R)-1-[(4-fluorophenyl)methoxy]propan-2-yl]carbamate
CID 66706655
tert-butyl N-[(2R)-1-[(3-methoxyphenyl)methoxy]propan-2-yl]carbamate
CID 71077122
tert-butyl N-[(2S)-1-(methoxymethoxy)propan-2-yl]carbamate
CID 177407603
tert-butyl N-[1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-oxopyrrolidin-1-yl)-4-pyridinyl]methoxy]propan-2-yl]carbamate
CID 167100726
tert-butyl N-[(2S)-1-(sulfanylmethoxy)propan-2-yl]carbamate
CID 160711202
tert-butyl N-[3-methoxy-5-(propoxymethyl)phenyl]carbamate
CID 175379574
tert-butyl N-[(2S)-1-(2-aminoethoxy)propan-2-yl]carbamate
CID 155098755
tert-butyl N-[(2R)-1-[(5-amino-2-fluoro-4-methoxyphenyl)methoxy]propan-2-yl]carbamate
CID 163387871
tert-butyl N-[3-(4-cyanophenoxy)-5-hydroxyphenyl]carbamate
CID 66818758
tert-butyl N-[1-[(2-methyl-4-nitroindazol-6-yl)methoxy]propan-2-yl]carbamate
CID 175199905
tert-butyl N-[1-(3-cyano-5-fluorophenyl)ethyl]carbamate
CID 86651093

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[3-cyano-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methoxy]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[3-cyano-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methoxy]propan-2-yl]carbamate (CID 167100847) is tert-butyl N-[1-[[3-cyano-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methoxy]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[3-cyano-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methoxy]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[3-cyano-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methoxy]propan-2-yl]carbamate is CC(COCc1cc(C#N)cc(NC(=O)OC(C)(C)C)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[[3-cyano-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methoxy]propan-2-yl]carbamate?
The InChIKey is FLMIJFNUMUAAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O5/c1-14(23-18(25)28-20(2,3)4)12-27-13-16-8-15(11-22)9-17(10-16)24-19(26)29-21(5,6)7/h8-10,14H,12-13H2,1-7H3,(H,23,25)(H,24,26).
What are the key properties of tert-butyl N-[1-[[3-cyano-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methoxy]propan-2-yl]carbamate?
tert-butyl N-[1-[[3-cyano-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methoxy]propan-2-yl]carbamate has a molecular weight of 405.50 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[3-cyano-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methoxy]propan-2-yl]carbamate is sourced from PubChem (CID 167100847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).