2-[8-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid

C22H31N3O5 — CID 10549891

IUPAC2-[8-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)C(=O)N(CC(=O)O)CN2CCc1ccccc1
InChIInChI=1S/C22H31N3O5/c1-21(2,3)30-20(29)23-13-10-22(11-14-23)19(28)24(15-18(26)27)16-25(22)12-9-17-7-5-4-6-8-17/h4-8H,9-16H2,1-3H3,(H,26,27)
InChIKeyMSOFRAVVAPEZBG-UHFFFAOYSA-N
MW417.51 g/mol
LogP2.19
Rot. Bonds5

About 2-[8-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid

2-[8-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid (PubChem CID 10549891) has the molecular formula C22H31N3O5 and a molecular weight of 417.51 g/mol. Its IUPAC name is 2-[8-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[8-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid
PubChem CID10549891
Molecular FormulaC22H31N3O5
Molecular Weight417.51 g/mol
Exact Mass417.23
IUPAC Name2-[8-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)C(=O)N(CC(=O)O)CN2CCc1ccccc1
InChIInChI=1S/C22H31N3O5/c1-21(2,3)30-20(29)23-13-10-22(11-14-23)19(28)24(15-18(26)27)16-25(22)12-9-17-7-5-4-6-8-17/h4-8H,9-16H2,1-3H3,(H,26,27)
InChIKeyMSOFRAVVAPEZBG-UHFFFAOYSA-N
XLogP2.19
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[8-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid with MolForge

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Related Compounds

2-[1-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-8-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid
CID 10766274
tert-butyl 4-(hydroxymethyl)-4-(2-phenylethyl)piperidine-1-carboxylate
CID 135323439
tert-butyl 4-benzyl-4-methoxypiperidine-1-carboxylate
CID 22730796
tert-butyl 4-benzyl-4-(hydroxymethyl)piperidine-1-carboxylate
CID 20664723
tert-butyl 4-(benzylamino)-4-(hydroxymethyl)piperidine-1-carboxylate
CID 146249261
tert-butyl 4-benzyl-4-(dimethylamino)piperidine-1-carboxylate
CID 170993454
tert-butyl 1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 151169776
tert-butyl 6-hydroxy-3-oxo-4-(2-phenylethyl)-1,4-diazepane-1-carboxylate
CID 118738680
tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388
tert-butyl 3-[[4-(methanesulfonamido)phenyl]methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 58046704
1-O-tert-butyl 4-O-methyl 4-benzylpiperidine-1,4-dicarboxylate
CID 20664732
azane;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxymethyl)pyrrolidine-3-carboxylic acid
CID 135322720

Frequently Asked Questions

What is the IUPAC name of 2-[8-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid?
The IUPAC name of 2-[8-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid (CID 10549891) is 2-[8-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid.
What is the SMILES notation for 2-[8-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid?
The canonical SMILES for 2-[8-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid is CC(C)(C)OC(=O)N1CCC2(CC1)C(=O)N(CC(=O)O)CN2CCc1ccccc1.
What is the InChIKey of 2-[8-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid?
The InChIKey is MSOFRAVVAPEZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O5/c1-21(2,3)30-20(29)23-13-10-22(11-14-23)19(28)24(15-18(26)27)16-25(22)12-9-17-7-5-4-6-8-17/h4-8H,9-16H2,1-3H3,(H,26,27).
What are the key properties of 2-[8-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid?
2-[8-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid has a molecular weight of 417.51 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid is sourced from PubChem (CID 10549891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).