(5S)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-phenylmethoxycarbonyl-2,7-diazaspiro[3.4]octane-5-carboxylic acid

C21H28N2O6 — CID 155893633

IUPAC(5S)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-phenylmethoxycarbonyl-2,7-diazaspiro[3.4]octane-5-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC2(CN(C(=O)OCc3ccccc3)C[C@@]2(C)C(=O)O)C1
InChIInChI=1S/C21H28N2O6/c1-19(2,3)29-18(27)23-13-21(14-23)12-22(11-20(21,4)16(24)25)17(26)28-10-15-8-6-5-7-9-15/h5-9H,10-14H2,1-4H3,(H,24,25)/t20-/m0/s1
InChIKeyBYDLXKXJJKLQTI-FQEVSTJZSA-N
MW404.46 g/mol
LogP2.97
Rot. Bonds3

About (5S)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-phenylmethoxycarbonyl-2,7-diazaspiro[3.4]octane-5-carboxylic acid

(5S)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-phenylmethoxycarbonyl-2,7-diazaspiro[3.4]octane-5-carboxylic acid (PubChem CID 155893633) has the molecular formula C21H28N2O6 and a molecular weight of 404.46 g/mol. Its IUPAC name is (5S)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-phenylmethoxycarbonyl-2,7-diazaspiro[3.4]octane-5-carboxylic acid.

Molecular Properties

Compound Name(5S)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-phenylmethoxycarbonyl-2,7-diazaspiro[3.4]octane-5-carboxylic acid
PubChem CID155893633
Molecular FormulaC21H28N2O6
Molecular Weight404.46 g/mol
Exact Mass404.19
IUPAC Name(5S)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-phenylmethoxycarbonyl-2,7-diazaspiro[3.4]octane-5-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC2(CN(C(=O)OCc3ccccc3)C[C@@]2(C)C(=O)O)C1
InChIInChI=1S/C21H28N2O6/c1-19(2,3)29-18(27)23-13-21(14-23)12-22(11-20(21,4)16(24)25)17(26)28-10-15-8-6-5-7-9-15/h5-9H,10-14H2,1-4H3,(H,24,25)/t20-/m0/s1
InChIKeyBYDLXKXJJKLQTI-FQEVSTJZSA-N
XLogP2.97
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5S)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-phenylmethoxycarbonyl-2,7-diazaspiro[3.4]octane-5-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

6-O-benzyl 2-O-tert-butyl 8-fluoro-8-(hydroxymethyl)-2,6-diazaspiro[3.4]octane-2,6-dicarboxylate
CID 155893237
benzyl 3-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]azetidine-1-carboxylate
CID 165367597
3-tert-butyl-1-phenylmethoxycarbonylazetidine-3-carboxylic acid
CID 91090343
2-O-benzyl 5-O-tert-butyl 3a-O-ethyl (3aS,6aS)-6a-phenyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2,3a,5-tricarboxylate
CID 71305274
benzyl 3-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]azetidine-1-carboxylate
CID 170985624
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxymethyl)azetidine-3-carboxylic acid
CID 130942511
4-O-benzyl 1-O-tert-butyl 2-(hydroxymethyl)-2-methylpiperazine-1,4-dicarboxylate
CID 178167001
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
3-O-benzyl 1-O-tert-butyl (3S)-3-methylpiperazine-1,3-dicarboxylate
CID 172635141
benzyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]sulfonylmethyl]azetidine-1-carboxylate
CID 156538201
tert-butyl 3-(aminomethyl)-3-(phenylmethoxymethyl)azetidine-1-carboxylate
CID 178200596
9-O-benzyl 2-O-tert-butyl (5R)-2,6,9-triazaspiro[4.5]decane-2,9-dicarboxylate
CID 97111040

Frequently Asked Questions

What is the IUPAC name of (5S)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-phenylmethoxycarbonyl-2,7-diazaspiro[3.4]octane-5-carboxylic acid?
The IUPAC name of (5S)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-phenylmethoxycarbonyl-2,7-diazaspiro[3.4]octane-5-carboxylic acid (CID 155893633) is (5S)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-phenylmethoxycarbonyl-2,7-diazaspiro[3.4]octane-5-carboxylic acid.
What is the SMILES notation for (5S)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-phenylmethoxycarbonyl-2,7-diazaspiro[3.4]octane-5-carboxylic acid?
The canonical SMILES for (5S)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-phenylmethoxycarbonyl-2,7-diazaspiro[3.4]octane-5-carboxylic acid is CC(C)(C)OC(=O)N1CC2(CN(C(=O)OCc3ccccc3)C[C@@]2(C)C(=O)O)C1.
What is the InChIKey of (5S)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-phenylmethoxycarbonyl-2,7-diazaspiro[3.4]octane-5-carboxylic acid?
The InChIKey is BYDLXKXJJKLQTI-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H28N2O6/c1-19(2,3)29-18(27)23-13-21(14-23)12-22(11-20(21,4)16(24)25)17(26)28-10-15-8-6-5-7-9-15/h5-9H,10-14H2,1-4H3,(H,24,25)/t20-/m0/s1.
What are the key properties of (5S)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-phenylmethoxycarbonyl-2,7-diazaspiro[3.4]octane-5-carboxylic acid?
(5S)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-phenylmethoxycarbonyl-2,7-diazaspiro[3.4]octane-5-carboxylic acid has a molecular weight of 404.46 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-phenylmethoxycarbonyl-2,7-diazaspiro[3.4]octane-5-carboxylic acid is sourced from PubChem (CID 155893633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).