2-(3-ethyl-1-bicyclo[3.3.1]nonanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

C18H31NO4 — CID 123948272

IUPAC2-(3-ethyl-1-bicyclo[3.3.1]nonanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESCCC1CC2CCCC(C(NC(=O)OC(C)(C)C)C(=O)O)(C1)C2
InChIInChI=1S/C18H31NO4/c1-5-12-9-13-7-6-8-18(10-12,11-13)14(15(20)21)19-16(22)23-17(2,3)4/h12-14H,5-11H2,1-4H3,(H,19,22)(H,20,21)
InChIKeyFSRVMECZLASBAY-UHFFFAOYSA-N
MW325.45 g/mol
LogP3.96
Rot. Bonds4

About 2-(3-ethyl-1-bicyclo[3.3.1]nonanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

2-(3-ethyl-1-bicyclo[3.3.1]nonanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (PubChem CID 123948272) has the molecular formula C18H31NO4 and a molecular weight of 325.45 g/mol. Its IUPAC name is 2-(3-ethyl-1-bicyclo[3.3.1]nonanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.

Molecular Properties

Compound Name2-(3-ethyl-1-bicyclo[3.3.1]nonanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
PubChem CID123948272
Molecular FormulaC18H31NO4
Molecular Weight325.45 g/mol
Exact Mass325.23
IUPAC Name2-(3-ethyl-1-bicyclo[3.3.1]nonanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESCCC1CC2CCCC(C(NC(=O)OC(C)(C)C)C(=O)O)(C1)C2
InChIInChI=1S/C18H31NO4/c1-5-12-9-13-7-6-8-18(10-12,11-13)14(15(20)21)19-16(22)23-17(2,3)4/h12-14H,5-11H2,1-4H3,(H,19,22)(H,20,21)
InChIKeyFSRVMECZLASBAY-UHFFFAOYSA-N
XLogP3.96
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(3-ethyl-1-bicyclo[3.3.1]nonanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid with MolForge

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Related Compounds

(2R)-2-(1-bicyclo[2.2.1]heptanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 124585575
(2S)-2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 11738405
bicyclo[1.1.1]pentane-1-carbaldehyde;2-(1-bicyclo[1.1.1]pentanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 160675288
(2S)-2-[(5S,7R)-3-hydroxy-1-adamantyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 11267340
(2S)-2-[(3R,5S)-3,5-dihydroxy-1-adamantyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 11450683
2-(3,5-dimethyl-1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 23596412
(2R)-2-(1-methylcyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 67052824
methyl 2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 171922242
1-[carboxy-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopropane-1-carboxylic acid
CID 19986920
2-(2-hydroxy-2-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 22250556
methyl 3-ethylbicyclo[3.3.1]nonane-1-carboxylate
CID 123912108
2-(4-ethyloxan-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 11231522

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyl-1-bicyclo[3.3.1]nonanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The IUPAC name of 2-(3-ethyl-1-bicyclo[3.3.1]nonanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (CID 123948272) is 2-(3-ethyl-1-bicyclo[3.3.1]nonanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.
What is the SMILES notation for 2-(3-ethyl-1-bicyclo[3.3.1]nonanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The canonical SMILES for 2-(3-ethyl-1-bicyclo[3.3.1]nonanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is CCC1CC2CCCC(C(NC(=O)OC(C)(C)C)C(=O)O)(C1)C2.
What is the InChIKey of 2-(3-ethyl-1-bicyclo[3.3.1]nonanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The InChIKey is FSRVMECZLASBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO4/c1-5-12-9-13-7-6-8-18(10-12,11-13)14(15(20)21)19-16(22)23-17(2,3)4/h12-14H,5-11H2,1-4H3,(H,19,22)(H,20,21).
What are the key properties of 2-(3-ethyl-1-bicyclo[3.3.1]nonanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
2-(3-ethyl-1-bicyclo[3.3.1]nonanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid has a molecular weight of 325.45 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-1-bicyclo[3.3.1]nonanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is sourced from PubChem (CID 123948272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).