(4S,5S)-4-(ethoxymethyl)-9-[(1-methylpyrazol-4-yl)methyl]-6-oxa-9-azaspiro[4.5]decane

C16H27N3O2 — CID 97375124

IUPAC(4S,5S)-4-(ethoxymethyl)-9-[(1-methylpyrazol-4-yl)methyl]-6-oxa-9-azaspiro[4.5]decane
SMILESCCOC[C@@H]1CCC[C@@]12CN(Cc1cnn(C)c1)CCO2
InChIInChI=1S/C16H27N3O2/c1-3-20-12-15-5-4-6-16(15)13-19(7-8-21-16)11-14-9-17-18(2)10-14/h9-10,15H,3-8,11-13H2,1-2H3/t15-,16+/m0/s1
InChIKeyFLGXHHAMKILFCC-JKSUJKDBSA-N
MW293.41 g/mol
LogP1.83
Rot. Bonds5

About (4S,5S)-4-(ethoxymethyl)-9-[(1-methylpyrazol-4-yl)methyl]-6-oxa-9-azaspiro[4.5]decane

(4S,5S)-4-(ethoxymethyl)-9-[(1-methylpyrazol-4-yl)methyl]-6-oxa-9-azaspiro[4.5]decane (PubChem CID 97375124) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is (4S,5S)-4-(ethoxymethyl)-9-[(1-methylpyrazol-4-yl)methyl]-6-oxa-9-azaspiro[4.5]decane.

Molecular Properties

Compound Name(4S,5S)-4-(ethoxymethyl)-9-[(1-methylpyrazol-4-yl)methyl]-6-oxa-9-azaspiro[4.5]decane
PubChem CID97375124
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Name(4S,5S)-4-(ethoxymethyl)-9-[(1-methylpyrazol-4-yl)methyl]-6-oxa-9-azaspiro[4.5]decane
SMILESCCOC[C@@H]1CCC[C@@]12CN(Cc1cnn(C)c1)CCO2
InChIInChI=1S/C16H27N3O2/c1-3-20-12-15-5-4-6-16(15)13-19(7-8-21-16)11-14-9-17-18(2)10-14/h9-10,15H,3-8,11-13H2,1-2H3/t15-,16+/m0/s1
InChIKeyFLGXHHAMKILFCC-JKSUJKDBSA-N
XLogP1.83
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4S,5S)-9-[(1-methylpyrazol-4-yl)methyl]-4-(pyridin-3-yloxymethyl)-6-oxa-9-azaspiro[4.5]decane
CID 97375156
(4S,5S)-9-[(5-methylfuran-2-yl)methyl]-4-(prop-2-enoxymethyl)-6-oxa-9-azaspiro[4.5]decane
CID 97375141
(4S,5R)-4-(ethoxymethyl)-9-(5-methylpyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155831407
(4aR,8aR)-4a-(cyclopentylmethoxymethyl)-6-[(1-methylpyrazol-4-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 124519746
[(4S,5R)-4-(ethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 98776941
(4aS,8aR)-4a-(cyclobutylmethoxymethyl)-6-[(1-methylpyrazol-4-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 98810781
4a-(cyclopentylmethoxymethyl)-6-[(1-methylpyrazol-4-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 131638953
N-[2-[(8S)-2-[(1-methylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]ethanesulfonamide
CID 124821883
(4S,5S)-9-(5-ethylpyrimidin-2-yl)-4-(methoxymethyl)-6-oxa-9-azaspiro[4.5]decane
CID 98776855
(4S,5S)-9-[(5-methylfuran-2-yl)methyl]-4-(propan-2-yloxymethyl)-6-oxa-9-azaspiro[4.5]decane
CID 124815283
(4S,5R)-9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(methoxymethyl)-6-oxa-9-azaspiro[4.5]decane
CID 97452413
(4R,5R)-9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(methoxymethyl)-6-oxa-9-azaspiro[4.5]decane
CID 97451713

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-(ethoxymethyl)-9-[(1-methylpyrazol-4-yl)methyl]-6-oxa-9-azaspiro[4.5]decane?
The IUPAC name of (4S,5S)-4-(ethoxymethyl)-9-[(1-methylpyrazol-4-yl)methyl]-6-oxa-9-azaspiro[4.5]decane (CID 97375124) is (4S,5S)-4-(ethoxymethyl)-9-[(1-methylpyrazol-4-yl)methyl]-6-oxa-9-azaspiro[4.5]decane.
What is the SMILES notation for (4S,5S)-4-(ethoxymethyl)-9-[(1-methylpyrazol-4-yl)methyl]-6-oxa-9-azaspiro[4.5]decane?
The canonical SMILES for (4S,5S)-4-(ethoxymethyl)-9-[(1-methylpyrazol-4-yl)methyl]-6-oxa-9-azaspiro[4.5]decane is CCOC[C@@H]1CCC[C@@]12CN(Cc1cnn(C)c1)CCO2.
What is the InChIKey of (4S,5S)-4-(ethoxymethyl)-9-[(1-methylpyrazol-4-yl)methyl]-6-oxa-9-azaspiro[4.5]decane?
The InChIKey is FLGXHHAMKILFCC-JKSUJKDBSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-3-20-12-15-5-4-6-16(15)13-19(7-8-21-16)11-14-9-17-18(2)10-14/h9-10,15H,3-8,11-13H2,1-2H3/t15-,16+/m0/s1.
What are the key properties of (4S,5S)-4-(ethoxymethyl)-9-[(1-methylpyrazol-4-yl)methyl]-6-oxa-9-azaspiro[4.5]decane?
(4S,5S)-4-(ethoxymethyl)-9-[(1-methylpyrazol-4-yl)methyl]-6-oxa-9-azaspiro[4.5]decane has a molecular weight of 293.41 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-(ethoxymethyl)-9-[(1-methylpyrazol-4-yl)methyl]-6-oxa-9-azaspiro[4.5]decane is sourced from PubChem (CID 97375124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).