(3S,6S,8R,8aR)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-8-hydroxy-5-oxo-8-phenyl-1,2,3,6,7,8a-hexahydroindolizine-3-carboxylic acid

C30H28N2O6 — CID 10984073

IUPAC(3S,6S,8R,8aR)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-8-hydroxy-5-oxo-8-phenyl-1,2,3,6,7,8a-hexahydroindolizine-3-carboxylic acid
SMILESO=C(N[C@H]1C[C@@](O)(c2ccccc2)[C@H]2CC[C@@H](C(=O)O)N2C1=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C30H28N2O6/c33-27-24(16-30(37,18-8-2-1-3-9-18)26-15-14-25(28(34)35)32(26)27)31-29(36)38-17-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h1-13,23-26,37H,14-17H2,(H,31,36)(H,34,35)/t24-,25-,26+,30+/m0/s1
InChIKeyBDVCWMKAUZSOCB-DZNDNOMISA-N
MW512.56 g/mol
LogP3.63
Rot. Bonds5

About (3S,6S,8R,8aR)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-8-hydroxy-5-oxo-8-phenyl-1,2,3,6,7,8a-hexahydroindolizine-3-carboxylic acid

(3S,6S,8R,8aR)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-8-hydroxy-5-oxo-8-phenyl-1,2,3,6,7,8a-hexahydroindolizine-3-carboxylic acid (PubChem CID 10984073) has the molecular formula C30H28N2O6 and a molecular weight of 512.56 g/mol. Its IUPAC name is (3S,6S,8R,8aR)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-8-hydroxy-5-oxo-8-phenyl-1,2,3,6,7,8a-hexahydroindolizine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,6S,8R,8aR)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-8-hydroxy-5-oxo-8-phenyl-1,2,3,6,7,8a-hexahydroindolizine-3-carboxylic acid
PubChem CID10984073
Molecular FormulaC30H28N2O6
Molecular Weight512.56 g/mol
Exact Mass512.19
IUPAC Name(3S,6S,8R,8aR)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-8-hydroxy-5-oxo-8-phenyl-1,2,3,6,7,8a-hexahydroindolizine-3-carboxylic acid
SMILESO=C(N[C@H]1C[C@@](O)(c2ccccc2)[C@H]2CC[C@@H](C(=O)O)N2C1=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C30H28N2O6/c33-27-24(16-30(37,18-8-2-1-3-9-18)26-15-14-25(28(34)35)32(26)27)31-29(36)38-17-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h1-13,23-26,37H,14-17H2,(H,31,36)(H,34,35)/t24-,25-,26+,30+/m0/s1
InChIKeyBDVCWMKAUZSOCB-DZNDNOMISA-N
XLogP3.63
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.56
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S,6S,8R,8aR)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-8-hydroxy-5-oxo-8-phenyl-1,2,3,6,7,8a-hexahydroindolizine-3-carboxylic acid with MolForge

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Related Compounds

(3S,6R,9aR)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid
CID 101134571
(3S,6S,9aS)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid
CID 10694130
(4S,7S,9aR)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizine-4-carboxylic acid
CID 10598946
(3S,6S,10aR)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-10-methylidene-5-oxo-1,2,3,6,7,10a-hexahydropyrrolo[1,2-a]azocine-3-carboxylic acid
CID 174051531
2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxopiperidin-1-yl]acetic acid
CID 4712604
methyl (3S,6S,9R,9aS)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-9-methoxy-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate
CID 53386680
benzyl 2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,5-dioxopyrrolidin-1-yl]acetate
CID 132532259
9H-fluoren-9-ylmethyl N-[(3S,6S)-3-carbonochloridoyl-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate
CID 162479031
9H-fluoren-9-ylmethyl N-[(3S)-2-oxooxetan-3-yl]carbamate
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(3R,4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-hydroxy-2,2,6,6-tetramethylpiperidine-3-carboxylic acid
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CID 45024429
(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-propanoylpyrrolidine-2-carboxylic acid
CID 67596403

Frequently Asked Questions

What is the IUPAC name of (3S,6S,8R,8aR)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-8-hydroxy-5-oxo-8-phenyl-1,2,3,6,7,8a-hexahydroindolizine-3-carboxylic acid?
The IUPAC name of (3S,6S,8R,8aR)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-8-hydroxy-5-oxo-8-phenyl-1,2,3,6,7,8a-hexahydroindolizine-3-carboxylic acid (CID 10984073) is (3S,6S,8R,8aR)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-8-hydroxy-5-oxo-8-phenyl-1,2,3,6,7,8a-hexahydroindolizine-3-carboxylic acid.
What is the SMILES notation for (3S,6S,8R,8aR)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-8-hydroxy-5-oxo-8-phenyl-1,2,3,6,7,8a-hexahydroindolizine-3-carboxylic acid?
The canonical SMILES for (3S,6S,8R,8aR)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-8-hydroxy-5-oxo-8-phenyl-1,2,3,6,7,8a-hexahydroindolizine-3-carboxylic acid is O=C(N[C@H]1C[C@@](O)(c2ccccc2)[C@H]2CC[C@@H](C(=O)O)N2C1=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (3S,6S,8R,8aR)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-8-hydroxy-5-oxo-8-phenyl-1,2,3,6,7,8a-hexahydroindolizine-3-carboxylic acid?
The InChIKey is BDVCWMKAUZSOCB-DZNDNOMISA-N. The full InChI is InChI=1S/C30H28N2O6/c33-27-24(16-30(37,18-8-2-1-3-9-18)26-15-14-25(28(34)35)32(26)27)31-29(36)38-17-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h1-13,23-26,37H,14-17H2,(H,31,36)(H,34,35)/t24-,25-,26+,30+/m0/s1.
What are the key properties of (3S,6S,8R,8aR)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-8-hydroxy-5-oxo-8-phenyl-1,2,3,6,7,8a-hexahydroindolizine-3-carboxylic acid?
(3S,6S,8R,8aR)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-8-hydroxy-5-oxo-8-phenyl-1,2,3,6,7,8a-hexahydroindolizine-3-carboxylic acid has a molecular weight of 512.56 g/mol, XLogP of 3.63, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,8R,8aR)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-8-hydroxy-5-oxo-8-phenyl-1,2,3,6,7,8a-hexahydroindolizine-3-carboxylic acid is sourced from PubChem (CID 10984073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).