2-[(3S)-3-(N-ethylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]acetic acid

C18H26N2O3 — CID 124943295

IUPAC2-[(3S)-3-(N-ethylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]acetic acid
SMILESCCN(c1ccccc1)[C@@H]1COC2(CCN(CC(=O)O)CC2)C1
InChIInChI=1S/C18H26N2O3/c1-2-20(15-6-4-3-5-7-15)16-12-18(23-14-16)8-10-19(11-9-18)13-17(21)22/h3-7,16H,2,8-14H2,1H3,(H,21,22)/t16-/m0/s1
InChIKeyBBNIIKYNXZJFOG-INIZCTEOSA-N
MW318.42 g/mol
LogP2.22
Rot. Bonds5

About 2-[(3S)-3-(N-ethylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]acetic acid

2-[(3S)-3-(N-ethylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]acetic acid (PubChem CID 124943295) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is 2-[(3S)-3-(N-ethylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-3-(N-ethylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]acetic acid
PubChem CID124943295
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name2-[(3S)-3-(N-ethylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]acetic acid
SMILESCCN(c1ccccc1)[C@@H]1COC2(CCN(CC(=O)O)CC2)C1
InChIInChI=1S/C18H26N2O3/c1-2-20(15-6-4-3-5-7-15)16-12-18(23-14-16)8-10-19(11-9-18)13-17(21)22/h3-7,16H,2,8-14H2,1H3,(H,21,22)/t16-/m0/s1
InChIKeyBBNIIKYNXZJFOG-INIZCTEOSA-N
XLogP2.22
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-(N-ethylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]acetic acid?
The IUPAC name of 2-[(3S)-3-(N-ethylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]acetic acid (CID 124943295) is 2-[(3S)-3-(N-ethylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-3-(N-ethylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]acetic acid?
The canonical SMILES for 2-[(3S)-3-(N-ethylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]acetic acid is CCN(c1ccccc1)[C@@H]1COC2(CCN(CC(=O)O)CC2)C1.
What is the InChIKey of 2-[(3S)-3-(N-ethylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]acetic acid?
The InChIKey is BBNIIKYNXZJFOG-INIZCTEOSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-2-20(15-6-4-3-5-7-15)16-12-18(23-14-16)8-10-19(11-9-18)13-17(21)22/h3-7,16H,2,8-14H2,1H3,(H,21,22)/t16-/m0/s1.
What are the key properties of 2-[(3S)-3-(N-ethylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]acetic acid?
2-[(3S)-3-(N-ethylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]acetic acid has a molecular weight of 318.42 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-(N-ethylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]acetic acid is sourced from PubChem (CID 124943295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).