2-chloro-2-methylpropane;9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid

C11H21ClN2O3 — CID 162147386

IUPAC2-chloro-2-methylpropane;9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid
SMILESCC(C)(C)Cl.O=C(O)N1CC2CNCC(C1)O2
InChIInChI=1S/C7H12N2O3.C4H9Cl/c10-7(11)9-3-5-1-8-2-6(4-9)12-5;1-4(2,3)5/h5-6,8H,1-4H2,(H,10,11);1-3H3
InChIKeyZKSXHFPNKWFSOR-UHFFFAOYSA-N
MW264.75 g/mol
LogP1.36
Rot. Bonds

About 2-chloro-2-methylpropane;9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid

2-chloro-2-methylpropane;9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid (PubChem CID 162147386) has the molecular formula C11H21ClN2O3 and a molecular weight of 264.75 g/mol. Its IUPAC name is 2-chloro-2-methylpropane;9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid.

Molecular Properties

Compound Name2-chloro-2-methylpropane;9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid
PubChem CID162147386
Molecular FormulaC11H21ClN2O3
Molecular Weight264.75 g/mol
Exact Mass264.12
IUPAC Name2-chloro-2-methylpropane;9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid
SMILESCC(C)(C)Cl.O=C(O)N1CC2CNCC(C1)O2
InChIInChI=1S/C7H12N2O3.C4H9Cl/c10-7(11)9-3-5-1-8-2-6(4-9)12-5;1-4(2,3)5/h5-6,8H,1-4H2,(H,10,11);1-3H3
InChIKeyZKSXHFPNKWFSOR-UHFFFAOYSA-N
XLogP1.36
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.75
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 18540412
2-(methylamino)-1-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)ethanone
CID 91159845
(2S)-2-amino-3-hydroxy-1-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)propan-1-one
CID 173096022
3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylic acid
CID 154388171
(2S,6S)-2,6-dimethylmorpholine-4-carboxylic acid
CID 137442866
2,6-dimethylmorpholine-4-carboxylic acid
CID 22047773
6-oxa-3-azabicyclo[3.1.1]heptane;2,2,2-trifluoroacetic acid
CID 155294366
2-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)ethyl N-tert-butylcarbamate
CID 140533356
9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid
CID 137480427
2-tert-butyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-4-carboxylic acid
CID 135375416
(5-methylpiperidin-3-yl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
CID 66372244
(3S)-3,5-dimethylpiperazine-1-carboxylic acid
CID 175425054

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-methylpropane;9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid?
The IUPAC name of 2-chloro-2-methylpropane;9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid (CID 162147386) is 2-chloro-2-methylpropane;9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid.
What is the SMILES notation for 2-chloro-2-methylpropane;9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid?
The canonical SMILES for 2-chloro-2-methylpropane;9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid is CC(C)(C)Cl.O=C(O)N1CC2CNCC(C1)O2.
What is the InChIKey of 2-chloro-2-methylpropane;9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid?
The InChIKey is ZKSXHFPNKWFSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O3.C4H9Cl/c10-7(11)9-3-5-1-8-2-6(4-9)12-5;1-4(2,3)5/h5-6,8H,1-4H2,(H,10,11);1-3H3.
What are the key properties of 2-chloro-2-methylpropane;9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid?
2-chloro-2-methylpropane;9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid has a molecular weight of 264.75 g/mol, XLogP of 1.36, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-methylpropane;9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid is sourced from PubChem (CID 162147386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).