2-[1-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrrolidin-3-yl]acetic acid

C16H27NO3 — CID 102899235

IUPAC2-[1-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrrolidin-3-yl]acetic acid
SMILESO=C(O)CC1CCN(CC2CCC3(CCCCC3)O2)C1
InChIInChI=1S/C16H27NO3/c18-15(19)10-13-5-9-17(11-13)12-14-4-8-16(20-14)6-2-1-3-7-16/h13-14H,1-12H2,(H,18,19)
InChIKeyDFKJWGBWOZFMHA-UHFFFAOYSA-N
MW281.40 g/mol
LogP2.66
Rot. Bonds4

About 2-[1-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrrolidin-3-yl]acetic acid

2-[1-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrrolidin-3-yl]acetic acid (PubChem CID 102899235) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 2-[1-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrrolidin-3-yl]acetic acid
PubChem CID102899235
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name2-[1-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrrolidin-3-yl]acetic acid
SMILESO=C(O)CC1CCN(CC2CCC3(CCCCC3)O2)C1
InChIInChI=1S/C16H27NO3/c18-15(19)10-13-5-9-17(11-13)12-14-4-8-16(20-14)6-2-1-3-7-16/h13-14H,1-12H2,(H,18,19)
InChIKeyDFKJWGBWOZFMHA-UHFFFAOYSA-N
XLogP2.66
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrrolidin-3-yl]ethanamine
CID 102901027
1-(1-oxaspiro[4.5]decan-2-ylmethyl)piperidine-4-carboxylic acid
CID 102899119
1-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrrolidin-3-ol
CID 102848137
3-chloro-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrrolidine
CID 102900770
2-[(3R)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidin-3-yl]acetic acid
CID 86324388
1-(1-oxaspiro[4.4]nonan-2-ylmethyl)piperidin-4-ol
CID 102900018
3-amino-1-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrrolidine-3-carboxylic acid
CID 107324451
N-[[1-(1-oxaspiro[4.4]nonan-2-ylmethyl)piperidin-4-yl]methyl]propan-1-amine
CID 102898526
(3S,4S)-4-methyl-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrrolidine-3-carboxylic acid
CID 114086267
2-[1-(1-oxaspiro[4.4]nonan-2-ylmethyl)piperidin-3-yl]ethanamine
CID 102899408
N-[1-[[(2S)-1-oxaspiro[4.5]decan-2-yl]methyl]piperidin-4-yl]cyclopropanecarboxamide
CID 124862277
3-methylsulfanyl-1-(1-oxaspiro[4.5]decan-2-ylmethyl)azepane
CID 86818442

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrrolidin-3-yl]acetic acid (CID 102899235) is 2-[1-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrrolidin-3-yl]acetic acid is O=C(O)CC1CCN(CC2CCC3(CCCCC3)O2)C1.
What is the InChIKey of 2-[1-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrrolidin-3-yl]acetic acid?
The InChIKey is DFKJWGBWOZFMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3/c18-15(19)10-13-5-9-17(11-13)12-14-4-8-16(20-14)6-2-1-3-7-16/h13-14H,1-12H2,(H,18,19).
What are the key properties of 2-[1-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrrolidin-3-yl]acetic acid?
2-[1-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrrolidin-3-yl]acetic acid has a molecular weight of 281.40 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 102899235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).