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

C27H30N2O6 — CID 53386680

IUPACmethyl (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
SMILESCOC(=O)[C@@H]1CC[C@H]2[C@H](OC)CC[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)N12
InChIInChI=1S/C27H30N2O6/c1-33-24-14-11-21(25(30)29-22(24)12-13-23(29)26(31)34-2)28-27(32)35-15-20-18-9-5-3-7-16(18)17-8-4-6-10-19(17)20/h3-10,20-24H,11-15H2,1-2H3,(H,28,32)/t21-,22-,23-,24+/m0/s1
InChIKeyYJLMGVGCVHSZDQ-NEWJYFPISA-N
MW478.55 g/mol
LogP3.24
Rot. Bonds5

About 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

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 (PubChem CID 53386680) has the molecular formula C27H30N2O6 and a molecular weight of 478.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID53386680
Molecular FormulaC27H30N2O6
Molecular Weight478.55 g/mol
Exact Mass478.21
IUPAC Namemethyl (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
SMILESCOC(=O)[C@@H]1CC[C@H]2[C@H](OC)CC[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)N12
InChIInChI=1S/C27H30N2O6/c1-33-24-14-11-21(25(30)29-22(24)12-13-23(29)26(31)34-2)28-27(32)35-15-20-18-9-5-3-7-16(18)17-8-4-6-10-19(17)20/h3-10,20-24H,11-15H2,1-2H3,(H,28,32)/t21-,22-,23-,24+/m0/s1
InChIKeyYJLMGVGCVHSZDQ-NEWJYFPISA-N
XLogP3.24
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

(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,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
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
1-O-(9H-fluoren-9-ylmethyl) 2-O-methyl (2S)-aziridine-1,2-dicarboxylate
CID 146517519
2-[(1S,2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxycyclopentyl]acetic acid
CID 90273881
(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,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
9H-fluoren-9-ylmethyl N-[(3S)-2-oxooxetan-3-yl]carbamate
CID 11130659
2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxopiperidin-1-yl]acetic acid
CID 4712604
(2S)-2-[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxopyrrolidin-1-yl]-4-methylpentanoic acid
CID 45024429
benzyl 2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,5-dioxopyrrolidin-1-yl]acetate
CID 132532259

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@H]1CC[C@H]2[C@H](OC)CC[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)N12.
What is the InChIKey of 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?
The InChIKey is YJLMGVGCVHSZDQ-NEWJYFPISA-N. The full InChI is InChI=1S/C27H30N2O6/c1-33-24-14-11-21(25(30)29-22(24)12-13-23(29)26(31)34-2)28-27(32)35-15-20-18-9-5-3-7-16(18)17-8-4-6-10-19(17)20/h3-10,20-24H,11-15H2,1-2H3,(H,28,32)/t21-,22-,23-,24+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 478.55 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 53386680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).