(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

C25H26N2O5 — CID 101134571

IUPAC(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
SMILESO=C(N[C@@H]1CCC[C@@H]2CC[C@@H](C(=O)O)N2C1=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H26N2O5/c28-23-21(11-5-6-15-12-13-22(24(29)30)27(15)23)26-25(31)32-14-20-18-9-3-1-7-16(18)17-8-2-4-10-19(17)20/h1-4,7-10,15,20-22H,5-6,11-14H2,(H,26,31)(H,29,30)/t15-,21-,22+/m1/s1
InChIKeyWGROPVFWCNGFHK-RTOPAQNCSA-N
MW434.49 g/mol
LogP3.52
Rot. Bonds4

About (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

(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 (PubChem CID 101134571) has the molecular formula C25H26N2O5 and a molecular weight of 434.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID101134571
Molecular FormulaC25H26N2O5
Molecular Weight434.49 g/mol
Exact Mass434.18
IUPAC Name(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
SMILESO=C(N[C@@H]1CCC[C@@H]2CC[C@@H](C(=O)O)N2C1=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H26N2O5/c28-23-21(11-5-6-15-12-13-22(24(29)30)27(15)23)26-25(31)32-14-20-18-9-3-1-7-16(18)17-8-2-4-10-19(17)20/h1-4,7-10,15,20-22H,5-6,11-14H2,(H,26,31)(H,29,30)/t15-,21-,22+/m1/s1
InChIKeyWGROPVFWCNGFHK-RTOPAQNCSA-N
XLogP3.52
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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)-5-oxo-6-(phenylmethoxycarbonylamino)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid
CID 58573005
(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
(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
(3S,6S,9aS)-6-(methoxycarbonylamino)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid
CID 58565970
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
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-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentane-1-carboxylic acid
CID 4712584
(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-propanoylpyrrolidine-2-carboxylic acid
CID 67596403
9H-fluoren-9-ylmethyl N-[(3S)-2-oxooxetan-3-yl]carbamate
CID 11130659

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(N[C@@H]1CCC[C@@H]2CC[C@@H](C(=O)O)N2C1=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (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?
The InChIKey is WGROPVFWCNGFHK-RTOPAQNCSA-N. The full InChI is InChI=1S/C25H26N2O5/c28-23-21(11-5-6-15-12-13-22(24(29)30)27(15)23)26-25(31)32-14-20-18-9-3-1-7-16(18)17-8-2-4-10-19(17)20/h1-4,7-10,15,20-22H,5-6,11-14H2,(H,26,31)(H,29,30)/t15-,21-,22+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 434.49 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 101134571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).