2-[3-[(2-methylpropan-2-yl)oxymethyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid

C17H31NO3 — CID 90738914

IUPAC2-[3-[(2-methylpropan-2-yl)oxymethyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid
SMILESCC(C)(C)OCN1CCC2(CCC(CC(=O)O)CC2)CC1
InChIInChI=1S/C17H31NO3/c1-16(2,3)21-13-18-10-8-17(9-11-18)6-4-14(5-7-17)12-15(19)20/h14H,4-13H2,1-3H3,(H,19,20)
InChIKeyDNSSNVKHUOTZES-UHFFFAOYSA-N
MW297.44 g/mol
LogP3.51
Rot. Bonds4

About 2-[3-[(2-methylpropan-2-yl)oxymethyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid

2-[3-[(2-methylpropan-2-yl)oxymethyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid (PubChem CID 90738914) has the molecular formula C17H31NO3 and a molecular weight of 297.44 g/mol. Its IUPAC name is 2-[3-[(2-methylpropan-2-yl)oxymethyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(2-methylpropan-2-yl)oxymethyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid
PubChem CID90738914
Molecular FormulaC17H31NO3
Molecular Weight297.44 g/mol
Exact Mass297.23
IUPAC Name2-[3-[(2-methylpropan-2-yl)oxymethyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid
SMILESCC(C)(C)OCN1CCC2(CCC(CC(=O)O)CC2)CC1
InChIInChI=1S/C17H31NO3/c1-16(2,3)21-13-18-10-8-17(9-11-18)6-4-14(5-7-17)12-15(19)20/h14H,4-13H2,1-3H3,(H,19,20)
InChIKeyDNSSNVKHUOTZES-UHFFFAOYSA-N
XLogP3.51
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-spiro[5.5]undecan-3-ylacetic acid
CID 83909560
2-(3-propylsulfonyl-3-azaspiro[5.5]undecan-9-yl)acetic acid
CID 166273848
2-[3-(1,3-thiazol-2-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid
CID 167991947
2-[3-[(5-ethoxy-2-pyridinyl)methyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid
CID 155956947
1,4-bis[(2-methylpropan-2-yl)oxymethyl]piperazine
CID 164817435
2-[3-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid
CID 118404705
2-[3-(2-adamantyloxycarbonyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid
CID 25066065
2-(2-acetyl-2-azaspiro[4.4]nonan-8-yl)acetic acid
CID 166000231
2-[3-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid
CID 167871394
2-adamantyl 9-(2-methoxy-2-oxoethyl)-3-azaspiro[5.5]undecane-3-carboxylate;2-[3-(2-adamantyloxycarbonyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid
CID 158984420
2-(4,4-diethylcyclohexyl)acetic acid
CID 123185635
4-(2-bromoethyl)-1-[(2-methylpropan-2-yl)oxymethyl]piperidine
CID 123168061

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-methylpropan-2-yl)oxymethyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid?
The IUPAC name of 2-[3-[(2-methylpropan-2-yl)oxymethyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid (CID 90738914) is 2-[3-[(2-methylpropan-2-yl)oxymethyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid.
What is the SMILES notation for 2-[3-[(2-methylpropan-2-yl)oxymethyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid?
The canonical SMILES for 2-[3-[(2-methylpropan-2-yl)oxymethyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid is CC(C)(C)OCN1CCC2(CCC(CC(=O)O)CC2)CC1.
What is the InChIKey of 2-[3-[(2-methylpropan-2-yl)oxymethyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid?
The InChIKey is DNSSNVKHUOTZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO3/c1-16(2,3)21-13-18-10-8-17(9-11-18)6-4-14(5-7-17)12-15(19)20/h14H,4-13H2,1-3H3,(H,19,20).
What are the key properties of 2-[3-[(2-methylpropan-2-yl)oxymethyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid?
2-[3-[(2-methylpropan-2-yl)oxymethyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid has a molecular weight of 297.44 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-methylpropan-2-yl)oxymethyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid is sourced from PubChem (CID 90738914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).