3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-azabicyclo[3.3.1]nonane-3-carboxylic acid

C15H26N2O4 — CID 165470600

IUPAC3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-azabicyclo[3.3.1]nonane-3-carboxylic acid
SMILESCC(C)(C)OC(=O)NCC1(C(=O)O)CC2CCCN(C2)C1
InChIInChI=1S/C15H26N2O4/c1-14(2,3)21-13(20)16-9-15(12(18)19)7-11-5-4-6-17(8-11)10-15/h11H,4-10H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyVNZJBVWSOLHOIA-UHFFFAOYSA-N
MW298.38 g/mol
LogP1.70
Rot. Bonds3

About 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-azabicyclo[3.3.1]nonane-3-carboxylic acid

3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-azabicyclo[3.3.1]nonane-3-carboxylic acid (PubChem CID 165470600) has the molecular formula C15H26N2O4 and a molecular weight of 298.38 g/mol. Its IUPAC name is 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-azabicyclo[3.3.1]nonane-3-carboxylic acid.

Molecular Properties

Compound Name3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-azabicyclo[3.3.1]nonane-3-carboxylic acid
PubChem CID165470600
Molecular FormulaC15H26N2O4
Molecular Weight298.38 g/mol
Exact Mass298.19
IUPAC Name3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-azabicyclo[3.3.1]nonane-3-carboxylic acid
SMILESCC(C)(C)OC(=O)NCC1(C(=O)O)CC2CCCN(C2)C1
InChIInChI=1S/C15H26N2O4/c1-14(2,3)21-13(20)16-9-15(12(18)19)7-11-5-4-6-17(8-11)10-15/h11H,4-10H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyVNZJBVWSOLHOIA-UHFFFAOYSA-N
XLogP1.70
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-azabicyclo[3.3.1]nonane-3-carboxylic acid with MolForge

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Related Compounds

3-ethyl-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylic acid
CID 165470377
(2S,4R)-4-hydroxy-2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-2-carboxylic acid
CID 68822623
tert-butyl N-[2-(2-ethylpyrrolidin-1-yl)ethyl]carbamate
CID 68883286
5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]tricyclo[3.3.0.03,7]octane-1-carboxylic acid
CID 178200775
tert-butyl N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]carbamate
CID 103694373
2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]acetic acid
CID 66566396
tert-butyl N-[(3-amino-1-fluorocyclohexyl)methyl]carbamate
CID 130067864
tert-butyl N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)carbamate
CID 171397407
1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 104932953
methyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidine-1-carboxylate
CID 141463922
tert-butyl N-[[(1S,5S)-3-benzyl-3-azabicyclo[3.2.0]heptan-1-yl]methyl]carbamate
CID 129391344
tert-butyl N-[(3-amino-1-methylcyclobutyl)methyl]carbamate
CID 105468024

Frequently Asked Questions

What is the IUPAC name of 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-azabicyclo[3.3.1]nonane-3-carboxylic acid?
The IUPAC name of 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-azabicyclo[3.3.1]nonane-3-carboxylic acid (CID 165470600) is 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-azabicyclo[3.3.1]nonane-3-carboxylic acid.
What is the SMILES notation for 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-azabicyclo[3.3.1]nonane-3-carboxylic acid?
The canonical SMILES for 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-azabicyclo[3.3.1]nonane-3-carboxylic acid is CC(C)(C)OC(=O)NCC1(C(=O)O)CC2CCCN(C2)C1.
What is the InChIKey of 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-azabicyclo[3.3.1]nonane-3-carboxylic acid?
The InChIKey is VNZJBVWSOLHOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O4/c1-14(2,3)21-13(20)16-9-15(12(18)19)7-11-5-4-6-17(8-11)10-15/h11H,4-10H2,1-3H3,(H,16,20)(H,18,19).
What are the key properties of 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-azabicyclo[3.3.1]nonane-3-carboxylic acid?
3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-azabicyclo[3.3.1]nonane-3-carboxylic acid has a molecular weight of 298.38 g/mol, XLogP of 1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-azabicyclo[3.3.1]nonane-3-carboxylic acid is sourced from PubChem (CID 165470600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).