tert-butyl N-[(2S)-1-(4-cyanophenoxy)-3-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)propan-2-yl]carbamate

C21H30N4O4 — CID 86588969

IUPACtert-butyl N-[(2S)-1-(4-cyanophenoxy)-3-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](COc1ccc(C#N)cc1)CN1CC2CNCC(C1)O2
InChIInChI=1S/C21H30N4O4/c1-21(2,3)29-20(26)24-16(14-27-17-6-4-15(8-22)5-7-17)11-25-12-18-9-23-10-19(13-25)28-18/h4-7,16,18-19,23H,9-14H2,1-3H3,(H,24,26)/t16-,18?,19?/m0/s1
InChIKeyRLHLIKUSHFLEPF-IVMQYODDSA-N
MW402.50 g/mol
LogP1.50
Rot. Bonds6

About tert-butyl N-[(2S)-1-(4-cyanophenoxy)-3-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)propan-2-yl]carbamate

tert-butyl N-[(2S)-1-(4-cyanophenoxy)-3-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)propan-2-yl]carbamate (PubChem CID 86588969) has the molecular formula C21H30N4O4 and a molecular weight of 402.50 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(4-cyanophenoxy)-3-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(4-cyanophenoxy)-3-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)propan-2-yl]carbamate
PubChem CID86588969
Molecular FormulaC21H30N4O4
Molecular Weight402.50 g/mol
Exact Mass402.23
IUPAC Nametert-butyl N-[(2S)-1-(4-cyanophenoxy)-3-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](COc1ccc(C#N)cc1)CN1CC2CNCC(C1)O2
InChIInChI=1S/C21H30N4O4/c1-21(2,3)29-20(26)24-16(14-27-17-6-4-15(8-22)5-7-17)11-25-12-18-9-23-10-19(13-25)28-18/h4-7,16,18-19,23H,9-14H2,1-3H3,(H,24,26)/t16-,18?,19?/m0/s1
InChIKeyRLHLIKUSHFLEPF-IVMQYODDSA-N
XLogP1.50
TPSA95.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl N-[(2S)-1-(4-cyanophenoxy)-3-(3,8-diazabicyclo[3.2.1]octan-8-yl)propan-2-yl]carbamate
CID 86590992
methyl N-[(2S)-1-(4-cyanophenoxy)-3-[3-(3,3-dimethyl-2-oxobutyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-yl]carbamate
CID 91060475
tert-butyl 7-[2-amino-3-(4-cyanophenoxy)propyl]-9-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 22490283
[(2R)-1-(4-cyanophenoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl] methanesulfonate
CID 87919430
tert-butyl N-[(2R)-1-(4-cyanophenyl)-4-morpholin-4-ylbutan-2-yl]carbamate
CID 129196903
tert-butyl (1S,5R)-7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 129385175
tert-butyl 18-[(2S)-3-(4-cyanophenoxy)-2-hydroxypropyl]-2-oxa-15,18-diazabicyclo[11.3.3]nonadecane-15-carboxylate
CID 69038729
tert-butyl N-[4-(4-cyanophenyl)-1-methoxy-4-oxobutan-2-yl]carbamate
CID 104855131
(2S)-4-[4-(4-cyanophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-methylpiperazine-1-carboxylic acid
CID 139301037
methyl (2R)-3-(4-cyanophenoxy)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 118862961
tert-butyl N-[(3S)-1-[2-[4-(4-cyanophenyl)phenoxy]ethyl]pyrrolidin-3-yl]carbamate
CID 10136089
tert-butyl N-[(2R)-1-[4-[2-[4-(4-cyanophenyl)phenoxy]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 91583605

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(4-cyanophenoxy)-3-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(4-cyanophenoxy)-3-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)propan-2-yl]carbamate (CID 86588969) is tert-butyl N-[(2S)-1-(4-cyanophenoxy)-3-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(4-cyanophenoxy)-3-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(4-cyanophenoxy)-3-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)propan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](COc1ccc(C#N)cc1)CN1CC2CNCC(C1)O2.
What is the InChIKey of tert-butyl N-[(2S)-1-(4-cyanophenoxy)-3-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)propan-2-yl]carbamate?
The InChIKey is RLHLIKUSHFLEPF-IVMQYODDSA-N. The full InChI is InChI=1S/C21H30N4O4/c1-21(2,3)29-20(26)24-16(14-27-17-6-4-15(8-22)5-7-17)11-25-12-18-9-23-10-19(13-25)28-18/h4-7,16,18-19,23H,9-14H2,1-3H3,(H,24,26)/t16-,18?,19?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(4-cyanophenoxy)-3-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(4-cyanophenoxy)-3-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)propan-2-yl]carbamate has a molecular weight of 402.50 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(4-cyanophenoxy)-3-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)propan-2-yl]carbamate is sourced from PubChem (CID 86588969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).