(4S,5R)-7-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylmethoxycarbonyl-2,7-diazaspiro[4.4]nonane-4-carboxylic acid

C21H28N2O6 — CID 97110966

IUPAC(4S,5R)-7-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylmethoxycarbonyl-2,7-diazaspiro[4.4]nonane-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC[C@]2(CN(C(=O)OCc3ccccc3)C[C@H]2C(=O)O)C1
InChIInChI=1S/C21H28N2O6/c1-20(2,3)29-19(27)22-10-9-21(13-22)14-23(11-16(21)17(24)25)18(26)28-12-15-7-5-4-6-8-15/h4-8,16H,9-14H2,1-3H3,(H,24,25)/t16-,21+/m0/s1
InChIKeyGBTIZYRCMIVLGY-HRAATJIYSA-N
MW404.46 g/mol
LogP2.97
Rot. Bonds3

About (4S,5R)-7-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylmethoxycarbonyl-2,7-diazaspiro[4.4]nonane-4-carboxylic acid

(4S,5R)-7-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylmethoxycarbonyl-2,7-diazaspiro[4.4]nonane-4-carboxylic acid (PubChem CID 97110966) has the molecular formula C21H28N2O6 and a molecular weight of 404.46 g/mol. Its IUPAC name is (4S,5R)-7-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylmethoxycarbonyl-2,7-diazaspiro[4.4]nonane-4-carboxylic acid.

Molecular Properties

Compound Name(4S,5R)-7-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylmethoxycarbonyl-2,7-diazaspiro[4.4]nonane-4-carboxylic acid
PubChem CID97110966
Molecular FormulaC21H28N2O6
Molecular Weight404.46 g/mol
Exact Mass404.19
IUPAC Name(4S,5R)-7-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylmethoxycarbonyl-2,7-diazaspiro[4.4]nonane-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC[C@]2(CN(C(=O)OCc3ccccc3)C[C@H]2C(=O)O)C1
InChIInChI=1S/C21H28N2O6/c1-20(2,3)29-19(27)22-10-9-21(13-22)14-23(11-16(21)17(24)25)18(26)28-12-15-7-5-4-6-8-15/h4-8,16H,9-14H2,1-3H3,(H,24,25)/t16-,21+/m0/s1
InChIKeyGBTIZYRCMIVLGY-HRAATJIYSA-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 (4S,5R)-7-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylmethoxycarbonyl-2,7-diazaspiro[4.4]nonane-4-carboxylic acid with MolForge

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Related Compounds

3-O-benzyl 9-O-tert-butyl 5-(aminomethyl)-3,9-diazaspiro[5.5]undecane-3,9-dicarboxylate
CID 71305297
2-phenylmethoxycarbonyl-2-azaspiro[4.5]decane-4-carboxylic acid
CID 12042827
(7aS)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylmethoxycarbonyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-7a-carboxylate
CID 171036470
9-O-benzyl 2-O-tert-butyl (5R)-2,6,9-triazaspiro[4.5]decane-2,9-dicarboxylate
CID 97111040
benzyl (2S,3R)-2-amino-5-azaspiro[2.4]heptane-5-carboxylate
CID 97294914
tert-butyl 9-(1-phenylmethoxycarbonylpiperidin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 166095550
1-O-benzyl 1-O'-tert-butyl (3aR,7aR)-spiro[3a,4,5,6,7,7a-hexahydro-2H-indole-3,3'-piperidine]-1,1'-dicarboxylate
CID 71305291
3-tert-butyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 135241816
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
tert-butyl 4-[(4-hydroxy-1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylate
CID 172592582
benzyl (2R,3S)-2-(hydroxymethyl)-5-azaspiro[2.4]heptane-5-carboxylate
CID 97294909
benzyl (7S)-7-amino-5-azaspiro[2.4]heptane-5-carboxylate
CID 124549706

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-7-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylmethoxycarbonyl-2,7-diazaspiro[4.4]nonane-4-carboxylic acid?
The IUPAC name of (4S,5R)-7-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylmethoxycarbonyl-2,7-diazaspiro[4.4]nonane-4-carboxylic acid (CID 97110966) is (4S,5R)-7-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylmethoxycarbonyl-2,7-diazaspiro[4.4]nonane-4-carboxylic acid.
What is the SMILES notation for (4S,5R)-7-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylmethoxycarbonyl-2,7-diazaspiro[4.4]nonane-4-carboxylic acid?
The canonical SMILES for (4S,5R)-7-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylmethoxycarbonyl-2,7-diazaspiro[4.4]nonane-4-carboxylic acid is CC(C)(C)OC(=O)N1CC[C@]2(CN(C(=O)OCc3ccccc3)C[C@H]2C(=O)O)C1.
What is the InChIKey of (4S,5R)-7-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylmethoxycarbonyl-2,7-diazaspiro[4.4]nonane-4-carboxylic acid?
The InChIKey is GBTIZYRCMIVLGY-HRAATJIYSA-N. The full InChI is InChI=1S/C21H28N2O6/c1-20(2,3)29-19(27)22-10-9-21(13-22)14-23(11-16(21)17(24)25)18(26)28-12-15-7-5-4-6-8-15/h4-8,16H,9-14H2,1-3H3,(H,24,25)/t16-,21+/m0/s1.
What are the key properties of (4S,5R)-7-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylmethoxycarbonyl-2,7-diazaspiro[4.4]nonane-4-carboxylic acid?
(4S,5R)-7-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylmethoxycarbonyl-2,7-diazaspiro[4.4]nonane-4-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 (4S,5R)-7-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylmethoxycarbonyl-2,7-diazaspiro[4.4]nonane-4-carboxylic acid is sourced from PubChem (CID 97110966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).