(7aS)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylmethoxycarbonyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-7a-carboxylate

C21H27N2O6- — CID 171036470

IUPAC(7aS)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylmethoxycarbonyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-7a-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CN(C(=O)OCc3ccccc3)CC[C@@]2(C(=O)[O-])C1
InChIInChI=1S/C21H28N2O6/c1-20(2,3)29-19(27)23-12-16-11-22(10-9-21(16,14-23)17(24)25)18(26)28-13-15-7-5-4-6-8-15/h4-8,16H,9-14H2,1-3H3,(H,24,25)/p-1/t16?,21-/m1/s1
InChIKeyDSOPMVAOZWNVRM-CAWMZFRYSA-M
MW403.46 g/mol
LogP1.63
Rot. Bonds3

About (7aS)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylmethoxycarbonyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-7a-carboxylate

(7aS)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylmethoxycarbonyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-7a-carboxylate (PubChem CID 171036470) has the molecular formula C21H27N2O6- and a molecular weight of 403.46 g/mol. Its IUPAC name is (7aS)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylmethoxycarbonyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-7a-carboxylate.

Molecular Properties

Compound Name(7aS)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylmethoxycarbonyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-7a-carboxylate
PubChem CID171036470
Molecular FormulaC21H27N2O6-
Molecular Weight403.46 g/mol
Exact Mass403.19
IUPAC Name(7aS)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylmethoxycarbonyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-7a-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CN(C(=O)OCc3ccccc3)CC[C@@]2(C(=O)[O-])C1
InChIInChI=1S/C21H28N2O6/c1-20(2,3)29-19(27)23-12-16-11-22(10-9-21(16,14-23)17(24)25)18(26)28-13-15-7-5-4-6-8-15/h4-8,16H,9-14H2,1-3H3,(H,24,25)/p-1/t16?,21-/m1/s1
InChIKeyDSOPMVAOZWNVRM-CAWMZFRYSA-M
XLogP1.63
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (7aS)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylmethoxycarbonyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-7a-carboxylate with MolForge

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Related Compounds

(4S,5R)-7-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylmethoxycarbonyl-2,7-diazaspiro[4.4]nonane-4-carboxylic acid
CID 97110966
3-O-benzyl 9-O-tert-butyl 5-(aminomethyl)-3,9-diazaspiro[5.5]undecane-3,9-dicarboxylate
CID 71305297
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxycarbonylpiperazin-2-yl]acetic acid
CID 77424988
tert-butyl 9-(1-phenylmethoxycarbonylpiperidin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 166095550
9-O-benzyl 2-O-tert-butyl (5R)-2,6,9-triazaspiro[4.5]decane-2,9-dicarboxylate
CID 97111040
1-O-benzyl 4-O-tert-butyl 2-(bromomethyl)-1,4-diazepane-1,4-dicarboxylate
CID 146629134
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
tert-butyl (3R)-3-formyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 166506659
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypiperidine-1-carboxylate
CID 167488852
2-O-benzyl 8-O-tert-butyl (3S)-3-(hydroxymethyl)-2,8-diazaspiro[4.5]decane-2,8-dicarboxylate
CID 124518922
tert-butyl 4-[(4-hydroxy-1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylate
CID 172592582
benzyl 4-[1,3-dihydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propan-2-yl]piperidine-1-carboxylate
CID 177118557

Frequently Asked Questions

What is the IUPAC name of (7aS)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylmethoxycarbonyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-7a-carboxylate?
The IUPAC name of (7aS)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylmethoxycarbonyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-7a-carboxylate (CID 171036470) is (7aS)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylmethoxycarbonyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-7a-carboxylate.
What is the SMILES notation for (7aS)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylmethoxycarbonyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-7a-carboxylate?
The canonical SMILES for (7aS)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylmethoxycarbonyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-7a-carboxylate is CC(C)(C)OC(=O)N1CC2CN(C(=O)OCc3ccccc3)CC[C@@]2(C(=O)[O-])C1.
What is the InChIKey of (7aS)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylmethoxycarbonyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-7a-carboxylate?
The InChIKey is DSOPMVAOZWNVRM-CAWMZFRYSA-M. The full InChI is InChI=1S/C21H28N2O6/c1-20(2,3)29-19(27)23-12-16-11-22(10-9-21(16,14-23)17(24)25)18(26)28-13-15-7-5-4-6-8-15/h4-8,16H,9-14H2,1-3H3,(H,24,25)/p-1/t16?,21-/m1/s1.
What are the key properties of (7aS)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylmethoxycarbonyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-7a-carboxylate?
(7aS)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylmethoxycarbonyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-7a-carboxylate has a molecular weight of 403.46 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylmethoxycarbonyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-7a-carboxylate is sourced from PubChem (CID 171036470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).