[5-(7-benzyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-2-methylpentan-2-yl]carbamic acid

C20H31N3O3 — CID 68520072

IUPAC[5-(7-benzyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-2-methylpentan-2-yl]carbamic acid
SMILESCC(C)(CCCN1CC2CN(Cc3ccccc3)CC(C1)O2)NC(=O)O
InChIInChI=1S/C20H31N3O3/c1-20(2,21-19(24)25)9-6-10-22-12-17-14-23(15-18(13-22)26-17)11-16-7-4-3-5-8-16/h3-5,7-8,17-18,21H,6,9-15H2,1-2H3,(H,24,25)
InChIKeyWNLWGYXDGMHVMH-UHFFFAOYSA-N
MW361.49 g/mol
LogP2.40
Rot. Bonds7

About [5-(7-benzyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-2-methylpentan-2-yl]carbamic acid

[5-(7-benzyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-2-methylpentan-2-yl]carbamic acid (PubChem CID 68520072) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is [5-(7-benzyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-2-methylpentan-2-yl]carbamic acid.

Molecular Properties

Compound Name[5-(7-benzyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-2-methylpentan-2-yl]carbamic acid
PubChem CID68520072
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC Name[5-(7-benzyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-2-methylpentan-2-yl]carbamic acid
SMILESCC(C)(CCCN1CC2CN(Cc3ccccc3)CC(C1)O2)NC(=O)O
InChIInChI=1S/C20H31N3O3/c1-20(2,21-19(24)25)9-6-10-22-12-17-14-23(15-18(13-22)26-17)11-16-7-4-3-5-8-16/h3-5,7-8,17-18,21H,6,9-15H2,1-2H3,(H,24,25)
InChIKeyWNLWGYXDGMHVMH-UHFFFAOYSA-N
XLogP2.40
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3-(7-benzyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)propyl]carbamate
CID 15980224
[4-(3-benzyl-2-oxobenzimidazol-1-yl)-2-methylbutan-2-yl]carbamic acid
CID 69318356
N-[1-benzyl-4-(2,2-dimethylpropanoylamino)pyrrolidin-3-yl]-2,2-dimethylpropanamide
CID 53431992
2-[7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethylcarbamic acid
CID 67096737
benzyl N-(2-methyl-5-piperidin-1-ylpentan-2-yl)carbamate
CID 67310517
5-(4-benzylpiperazin-1-yl)-2-methylpentan-2-ol
CID 139898949
1-benzyl-1-[2-[7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-3-methylurea
CID 11582872
(1S,5R,6S)-3-benzyl-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155553389
N-benzyl-N-[2-[7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]acetamide
CID 11524559
3-benzyl-7-butyl-3,7-diazabicyclo[3.3.1]nonan-9-one
CID 165353165
2-methyl-2-(methylamino)-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pentanoic acid
CID 66371956
N-[3-(5-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)propyl]-3-chloro-4-methylaniline
CID 69148663

Frequently Asked Questions

What is the IUPAC name of [5-(7-benzyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-2-methylpentan-2-yl]carbamic acid?
The IUPAC name of [5-(7-benzyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-2-methylpentan-2-yl]carbamic acid (CID 68520072) is [5-(7-benzyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-2-methylpentan-2-yl]carbamic acid.
What is the SMILES notation for [5-(7-benzyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-2-methylpentan-2-yl]carbamic acid?
The canonical SMILES for [5-(7-benzyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-2-methylpentan-2-yl]carbamic acid is CC(C)(CCCN1CC2CN(Cc3ccccc3)CC(C1)O2)NC(=O)O.
What is the InChIKey of [5-(7-benzyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-2-methylpentan-2-yl]carbamic acid?
The InChIKey is WNLWGYXDGMHVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3/c1-20(2,21-19(24)25)9-6-10-22-12-17-14-23(15-18(13-22)26-17)11-16-7-4-3-5-8-16/h3-5,7-8,17-18,21H,6,9-15H2,1-2H3,(H,24,25).
What are the key properties of [5-(7-benzyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-2-methylpentan-2-yl]carbamic acid?
[5-(7-benzyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-2-methylpentan-2-yl]carbamic acid has a molecular weight of 361.49 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(7-benzyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-2-methylpentan-2-yl]carbamic acid is sourced from PubChem (CID 68520072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).