(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

C27H26N2O5 — CID 174051531

IUPAC(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
SMILESC=C1C=CC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)N2[C@@H]1CC[C@H]2C(=O)O
InChIInChI=1S/C27H26N2O5/c1-16-7-6-12-22(25(30)29-23(16)13-14-24(29)26(31)32)28-27(33)34-15-21-19-10-4-2-8-17(19)18-9-3-5-11-20(18)21/h2-11,21-24H,1,12-15H2,(H,28,33)(H,31,32)/t22-,23+,24-/m0/s1
InChIKeyKMRQKHNWENIHPX-VXNXHJTFSA-N
MW458.51 g/mol
LogP3.85
Rot. Bonds4

About (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

(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 (PubChem CID 174051531) has the molecular formula C27H26N2O5 and a molecular weight of 458.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID174051531
Molecular FormulaC27H26N2O5
Molecular Weight458.51 g/mol
Exact Mass458.18
IUPAC Name(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
SMILESC=C1C=CC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)N2[C@@H]1CC[C@H]2C(=O)O
InChIInChI=1S/C27H26N2O5/c1-16-7-6-12-22(25(30)29-23(16)13-14-24(29)26(31)32)28-27(33)34-15-21-19-10-4-2-8-17(19)18-9-3-5-11-20(18)21/h2-11,21-24H,1,12-15H2,(H,28,33)(H,31,32)/t22-,23+,24-/m0/s1
InChIKeyKMRQKHNWENIHPX-VXNXHJTFSA-N
XLogP3.85
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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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
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CID 10598946
(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
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
2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxopiperidin-1-yl]acetic acid
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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
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CID 132532259

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1C=CC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)N2[C@@H]1CC[C@H]2C(=O)O.
What is the InChIKey of (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?
The InChIKey is KMRQKHNWENIHPX-VXNXHJTFSA-N. The full InChI is InChI=1S/C27H26N2O5/c1-16-7-6-12-22(25(30)29-23(16)13-14-24(29)26(31)32)28-27(33)34-15-21-19-10-4-2-8-17(19)18-9-3-5-11-20(18)21/h2-11,21-24H,1,12-15H2,(H,28,33)(H,31,32)/t22-,23+,24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 458.51 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 174051531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).