methyl N-[(2S)-1-(4-cyanophenoxy)-3-(3,8-diazabicyclo[3.2.1]octan-8-yl)propan-2-yl]carbamate

C18H24N4O3 — CID 86590992

IUPACmethyl N-[(2S)-1-(4-cyanophenoxy)-3-(3,8-diazabicyclo[3.2.1]octan-8-yl)propan-2-yl]carbamate
SMILESCOC(=O)N[C@H](COc1ccc(C#N)cc1)CN1C2CCC1CNC2
InChIInChI=1S/C18H24N4O3/c1-24-18(23)21-14(11-22-15-4-5-16(22)10-20-9-15)12-25-17-6-2-13(8-19)3-7-17/h2-3,6-7,14-16,20H,4-5,9-12H2,1H3,(H,21,23)/t14-,15?,16?/m0/s1
InChIKeyKUKKEYDUGYECEL-FHERZECASA-N
MW344.42 g/mol
LogP1.10
Rot. Bonds6

About methyl N-[(2S)-1-(4-cyanophenoxy)-3-(3,8-diazabicyclo[3.2.1]octan-8-yl)propan-2-yl]carbamate

methyl N-[(2S)-1-(4-cyanophenoxy)-3-(3,8-diazabicyclo[3.2.1]octan-8-yl)propan-2-yl]carbamate (PubChem CID 86590992) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is methyl N-[(2S)-1-(4-cyanophenoxy)-3-(3,8-diazabicyclo[3.2.1]octan-8-yl)propan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-(4-cyanophenoxy)-3-(3,8-diazabicyclo[3.2.1]octan-8-yl)propan-2-yl]carbamate
PubChem CID86590992
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Namemethyl N-[(2S)-1-(4-cyanophenoxy)-3-(3,8-diazabicyclo[3.2.1]octan-8-yl)propan-2-yl]carbamate
SMILESCOC(=O)N[C@H](COc1ccc(C#N)cc1)CN1C2CCC1CNC2
InChIInChI=1S/C18H24N4O3/c1-24-18(23)21-14(11-22-15-4-5-16(22)10-20-9-15)12-25-17-6-2-13(8-19)3-7-17/h2-3,6-7,14-16,20H,4-5,9-12H2,1H3,(H,21,23)/t14-,15?,16?/m0/s1
InChIKeyKUKKEYDUGYECEL-FHERZECASA-N
XLogP1.10
TPSA86.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl N-[(2S)-1-(4-cyanophenoxy)-3-(3,8-diazabicyclo[3.2.1]octan-8-yl)propan-2-yl]carbamate with MolForge

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Related Compounds

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 N-[(2S)-1-(4-cyanophenoxy)-3-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)propan-2-yl]carbamate
CID 86588969
8-[3-(4-cyanophenoxy)-2-hydroxypropyl]-N-ethyl-3,8-diazabicyclo[3.2.1]octane-3-carboxamide
CID 22235654
4-[2-hydroxy-3-[3-[2-(4-methoxyphenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propoxy]benzonitrile
CID 22235645
8-[3-(4-cyanophenoxy)-2-hydroxypropyl]-N-(oxan-2-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxamide
CID 22235451
8-[2-amino-4-(4-cyanophenoxy)butyl]-N-propyl-3,8-diazabicyclo[3.2.1]octane-3-carboxamide
CID 22235599
4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-1-(4-hydroxyphenoxy)butyl]benzonitrile
CID 22235472
(3R)-4-(4-cyanophenoxy)-3-hydroxybutanoic acid
CID 69173053
4-[2-hydroxy-3-[2-(methoxymethyl)pyrrolidin-1-yl]propoxy]benzonitrile
CID 111750629
methyl (2S)-1-[3-(4-cyanophenoxy)propyl]pyrrolidine-2-carboxylate
CID 97213800
[(2R)-1-(4-cyanophenoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl] methanesulfonate
CID 87919430
4-[(2S)-2-hydroxy-3-[(2S)-2-methylpiperidin-1-yl]propoxy]benzonitrile
CID 92983492

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-(4-cyanophenoxy)-3-(3,8-diazabicyclo[3.2.1]octan-8-yl)propan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-(4-cyanophenoxy)-3-(3,8-diazabicyclo[3.2.1]octan-8-yl)propan-2-yl]carbamate (CID 86590992) is methyl N-[(2S)-1-(4-cyanophenoxy)-3-(3,8-diazabicyclo[3.2.1]octan-8-yl)propan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-(4-cyanophenoxy)-3-(3,8-diazabicyclo[3.2.1]octan-8-yl)propan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-(4-cyanophenoxy)-3-(3,8-diazabicyclo[3.2.1]octan-8-yl)propan-2-yl]carbamate is COC(=O)N[C@H](COc1ccc(C#N)cc1)CN1C2CCC1CNC2.
What is the InChIKey of methyl N-[(2S)-1-(4-cyanophenoxy)-3-(3,8-diazabicyclo[3.2.1]octan-8-yl)propan-2-yl]carbamate?
The InChIKey is KUKKEYDUGYECEL-FHERZECASA-N. The full InChI is InChI=1S/C18H24N4O3/c1-24-18(23)21-14(11-22-15-4-5-16(22)10-20-9-15)12-25-17-6-2-13(8-19)3-7-17/h2-3,6-7,14-16,20H,4-5,9-12H2,1H3,(H,21,23)/t14-,15?,16?/m0/s1.
What are the key properties of methyl N-[(2S)-1-(4-cyanophenoxy)-3-(3,8-diazabicyclo[3.2.1]octan-8-yl)propan-2-yl]carbamate?
methyl N-[(2S)-1-(4-cyanophenoxy)-3-(3,8-diazabicyclo[3.2.1]octan-8-yl)propan-2-yl]carbamate has a molecular weight of 344.42 g/mol, XLogP of 1.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-(4-cyanophenoxy)-3-(3,8-diazabicyclo[3.2.1]octan-8-yl)propan-2-yl]carbamate is sourced from PubChem (CID 86590992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).