(1R,3S,6S,10aR)-1-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid

C16H24N2O6 — CID 174051563

IUPAC(1R,3S,6S,10aR)-1-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H]1CC=CC[C@@H]2[C@H](O)C[C@@H](C(=O)O)N2C1=O
InChIInChI=1S/C16H24N2O6/c1-16(2,3)24-15(23)17-9-6-4-5-7-10-12(19)8-11(14(21)22)18(10)13(9)20/h4-5,9-12,19H,6-8H2,1-3H3,(H,17,23)(H,21,22)/t9-,10+,11-,12+/m0/s1
InChIKeyGUALLOJAXLYJII-WHOHXGKFSA-N
MW340.38 g/mol
LogP0.64
Rot. Bonds2

About (1R,3S,6S,10aR)-1-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid

(1R,3S,6S,10aR)-1-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid (PubChem CID 174051563) has the molecular formula C16H24N2O6 and a molecular weight of 340.38 g/mol. Its IUPAC name is (1R,3S,6S,10aR)-1-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid.

Molecular Properties

Compound Name(1R,3S,6S,10aR)-1-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid
PubChem CID174051563
Molecular FormulaC16H24N2O6
Molecular Weight340.38 g/mol
Exact Mass340.16
IUPAC Name(1R,3S,6S,10aR)-1-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H]1CC=CC[C@@H]2[C@H](O)C[C@@H](C(=O)O)N2C1=O
InChIInChI=1S/C16H24N2O6/c1-16(2,3)24-15(23)17-9-6-4-5-7-10-12(19)8-11(14(21)22)18(10)13(9)20/h4-5,9-12,19H,6-8H2,1-3H3,(H,17,23)(H,21,22)/t9-,10+,11-,12+/m0/s1
InChIKeyGUALLOJAXLYJII-WHOHXGKFSA-N
XLogP0.64
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,3S,6S,10aR)-1-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid with MolForge

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Related Compounds

methyl (1R,3S,6S,8Z,10aR)-1-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate
CID 168981214
6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid
CID 59256455
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-5-carboxylic acid
CID 72942360
(1R,2S,7S,10S)-3,3-dibromo-5-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-9-azatricyclo[7.3.0.02,4]dodecane-10-carboxylic acid
CID 170168839
tert-butyl N-[(1R)-2-oxocyclopent-3-en-1-yl]carbamate
CID 100954112
tert-butyl N-[(4Z)-8-oxo-2,3,6,7-tetrahydro-1H-azocin-7-yl]carbamate
CID 141194832
methyl (1R,3S,6S,8aS)-1-benzyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate
CID 10716108
methyl (1S,3S,6S,8aS)-1-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate
CID 10783470
3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxocyclopentane-1-carboxylic acid
CID 117272613
methyl (2S,5R,7S,8aS)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-7-phenyl-2,5,6,7,8,8a-hexahydro-1H-indolizine-5-carboxylate
CID 101343108
methyl (6S,10aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,10-hexahydropyrrolo[1,2-a]azocine-10a-carboxylate
CID 124636317
3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxocyclohexane-1-carboxylic acid
CID 175562199

Frequently Asked Questions

What is the IUPAC name of (1R,3S,6S,10aR)-1-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid?
The IUPAC name of (1R,3S,6S,10aR)-1-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid (CID 174051563) is (1R,3S,6S,10aR)-1-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid.
What is the SMILES notation for (1R,3S,6S,10aR)-1-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid?
The canonical SMILES for (1R,3S,6S,10aR)-1-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid is CC(C)(C)OC(=O)N[C@H]1CC=CC[C@@H]2[C@H](O)C[C@@H](C(=O)O)N2C1=O.
What is the InChIKey of (1R,3S,6S,10aR)-1-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid?
The InChIKey is GUALLOJAXLYJII-WHOHXGKFSA-N. The full InChI is InChI=1S/C16H24N2O6/c1-16(2,3)24-15(23)17-9-6-4-5-7-10-12(19)8-11(14(21)22)18(10)13(9)20/h4-5,9-12,19H,6-8H2,1-3H3,(H,17,23)(H,21,22)/t9-,10+,11-,12+/m0/s1.
What are the key properties of (1R,3S,6S,10aR)-1-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid?
(1R,3S,6S,10aR)-1-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid has a molecular weight of 340.38 g/mol, XLogP of 0.64, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,6S,10aR)-1-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid is sourced from PubChem (CID 174051563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).